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Chemical ID: 6629662

CCOc1ccc(cc1)C(=O)Oc2ccc3ccccc3c2C=NNC(=O)C(C)Oc4cccc(c4)Cl

Chemical ID:

6629662

Name [?]:

[1-[2-(3-chlorophenoxy)propanoylaminoiminomethyl]-2-naphthyl] 4-ethoxybenzoate

SMILES [?]:

CCOc1ccc(cc1)C(=O)Oc2ccc3ccccc3c2C=NNC(=O)C(C)Oc4cccc(c4)Cl

InChi [?]:

InChI=1/C29H25ClN2O5/c1-3-35-23-14-11-21(12-15-23)29(34)37-27-16-13-20-7-4-5-10-25(20)26(27)18-31-32-28(33)19(2)36-24-9-6-8-22(30)17-24/h4-19H,3H2,1-2H3,(H,32,33)

InChi Info:

AuxInfo=1/1/N:1,29,2,18,19,33,17,34,32,20,6,8,15,5,9,14,36,23,28,16,7,35,4,31,21,22,13,26,10,37,24,25,27,11,3,30,12/E:(11,12)(14,15)/rA:37cCCOCCCCCCCOOCCCCCCCCCCCNNCOCCOCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;s12;s13;d14;s15;s16;d17;s18;d19;d16s20;d13s21;s22;w23;s24;s25;d26;s26;s28;s28;s30;s31;d32;s33;d34;d31s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₅ClN₂O₅
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	12.1164
Area:	747.878
Solvation:	-6.58059
Coulombic:	-55.8412

Bond Count [?]

All:	40
Single:	26
Double:	14
Rotors:	11
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	516.972
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	7.93
LogP (Chemaxon):	6.39

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value