ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7015829

CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(=O)OC)CCN4CCOCC4)O

Chemical ID:

7015829

Name [?]:

methyl 4-[3-(3-butoxybenzoyl)-4-hydroxy-1-(2-morpholinoethyl)-5-oxo-2H-pyrrol-2-yl]benzoate

SMILES [?]:

CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(=O)OC)CCN4CCOCC4)O

InChi [?]:

InChI=1/C29H34N2O7/c1-3-4-16-38-23-7-5-6-22(19-23)26(32)24-25(20-8-10-21(11-9-20)29(35)36-2)31(28(34)27(24)33)13-12-30-14-17-37-18-15-30/h5-11,19,25,33H,3-4,12-18H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,29,2,3,8,9,7,21,25,22,24,31,30,33,37,4,34,36,11,20,23,10,6,14,19,12,15,16,26,32,18,13,38,17,27,28,35,5/E:(8,9)(10,11)(14,15)(17,18)/rA:38cCCCCOCCCCCCCOCCCONCCCCCCCCOOCCCNCCOCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s23;d26;s26;s28;s18;s30;s31;s32;s33;s34;s35;s32s36;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₄N₂O₇
All Atoms:	72
Heavy Atoms:	38
Chiral Atoms:	1

ZAP Information [?]

Total:	12.5023
Area:	811.977
Solvation:	-7.79715
Coulombic:	-83.4658

Bond Count [?]

All:	41
Single:	31
Double:	10
Rotors:	12
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	522.59
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	3.85
LogP (Chemaxon):	0.83

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