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Chemical ID: 7021239

COc1ccc(cc1OC)C(=O)Oc2ccc(cc2OC)C=NNC(=O)COc3ccc(cc3)Cl

Chemical ID:

7021239

Name [?]:

[4-[[2-(4-chlorophenoxy)acetyl]aminoiminomethyl]-2-methoxy-phenyl] 3,4-dimethoxybenzoate

SMILES [?]:

COc1ccc(cc1OC)C(=O)Oc2ccc(cc2OC)C=NNC(=O)COc3ccc(cc3)Cl

InChi [?]:

InChI=1/C25H23ClN2O7/c1-31-20-11-5-17(13-23(20)33-3)25(30)35-21-10-4-16(12-22(21)32-2)14-27-28-24(29)15-34-19-8-6-18(26)7-9-19/h4-14H,15H2,1-3H3,(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,21,10,16,5,31,33,30,34,15,4,18,7,22,27,17,6,32,29,3,14,19,8,25,11,35,23,24,26,12,2,20,9,28,13/E:(6,7)(8,9)/rA:35nCOCCCCCCOCCOOCCCCCCOCCNNCOCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s17;w22;s23;s24;d25;s25;s27;s28;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃ClN₂O₇
All Atoms:	58
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	8.20834
Area:	780.325
Solvation:	-11.2998
Coulombic:	-65.9905

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	12
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	498.912
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	5.01
LogP (Chemaxon):	4.01

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