ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6626355

CC(C(=O)NN=Cc1cccc(c1)OC(=O)c2ccc(cc2)Cl)Oc3cccc4c3cccc4

Chemical ID:

6626355

Name [?]:

[3-[2-(1-naphthyloxy)propanoylaminoiminomethyl]phenyl] 4-chlorobenzoate

SMILES [?]:

CC(C(=O)NN=Cc1cccc(c1)OC(=O)c2ccc(cc2)Cl)Oc3cccc4c3cccc4

InChi [?]:

InChI=1/C27H21ClN2O4/c1-18(33-25-11-5-8-20-7-2-3-10-24(20)25)26(31)30-29-17-19-6-4-9-23(16-19)34-27(32)21-12-14-22(28)15-13-21/h2-18H,1H3,(H,30,31)

InChi Info:

AuxInfo=1/1/N:1,33,32,10,27,9,34,28,11,31,26,18,22,19,21,13,7,2,8,29,17,20,12,30,25,3,15,23,6,5,4,16,24,14/E:(12,13)(14,15)/rA:34cCCCONNCCCCCCCOCOCCCCCCClOCCCCCCCCCC/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s12;s14;d15;s15;s17;d18;s19;d20;d17s21;s20;s2;s24;s25;d26;s27;d28;d25s29;s30;d31;s32;s29d33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₁ClN₂O₄
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	12.3304
Area:	732.146
Solvation:	-5.9732
Coulombic:	-49.1768

Bond Count [?]

All:	37
Single:	23
Double:	14
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	472.919
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	7.59
LogP (Chemaxon):	6.3

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