ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4311803

CC1=C(C(C2=C(N1)CC(CC2=O)c3ccc(cc3)OC)c4cc5c(cc4Cl)OCO5)C(=O)OC6CCCC6

Chemical ID:

4311803

Name [?]:

cyclopentyl 4-(6-chlorobenzo[1,3]dioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

SMILES [?]:

CC1=C(C(C2=C(N1)CC(CC2=O)c3ccc(cc3)OC)c4cc5c(cc4Cl)OCO5)C(=O)OC6CCCC6

InChi [?]:

InChI=1/C30H30ClNO6/c1-16-27(30(34)38-20-5-3-4-6-20)28(21-13-25-26(14-22(21)31)37-15-36-25)29-23(32-16)11-18(12-24(29)33)17-7-9-19(35-2)10-8-17/h7-10,13-14,18,20,28,32H,3-6,11-12,15H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,20,36,37,35,38,14,18,15,17,8,10,22,25,29,2,13,9,16,34,21,26,6,11,23,24,3,4,5,31,27,7,12,32,19,30,28,33/E:(3,4)(5,6)(7,8)(9,10)/rA:38cCCCCCCNCCCCOCCCCCCOCCCCCCCClOCOCOOCCCCC/rB:s1;d2;s3;s4;d5;s2s6;s6;s8;s9;s5s10;d11;s9;s13;d14;s15;d16;d13s17;s16;s19;s4;s21;d22;s23;d24;d21s25;s26;s24;s28;s23s29;s3;d31;s31;s33;s34;s35;s36;s34s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₀ClNO₆
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	2

ZAP Information [?]

Total:	12.0634
Area:	707.315
Solvation:	-5.61945
Coulombic:	-61.9526

Bond Count [?]

All:	43
Single:	33
Double:	10
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	536.015
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.13
LogP (Chemaxon):	3.69

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value