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Chemical ID: 4128733

CCOc1ccc(cc1)C(=O)NCC(=O)NN=Cc2ccc(c(c2)OCC)OC(=O)c3ccc(cc3)Cl

Chemical ID:

4128733

Name [?]:

[2-ethoxy-4-[[2-(4-ethoxybenzoyl)aminoacetyl]aminoiminomethyl]phenyl] 4-chlorobenzoate

SMILES [?]:

CCOc1ccc(cc1)C(=O)NCC(=O)NN=Cc2ccc(c(c2)OCC)OC(=O)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C27H26ClN3O6/c1-3-35-22-12-8-19(9-13-22)26(33)29-17-25(32)31-30-16-18-5-14-23(24(15-18)36-4-2)37-27(34)20-6-10-21(28)11-7-20/h5-16H,3-4,17H2,1-2H3,(H,29,33)(H,31,32)

InChi Info:

AuxInfo=1/1/N:1,27,2,26,20,32,36,6,8,33,35,5,9,21,24,18,13,19,7,31,34,4,22,23,14,10,29,37,12,17,16,15,11,30,3,25,28/E:(6,7)(8,9)(10,11)(12,13)/rA:37nCCOCCCCCCCONCCONNCCCCCCCOCCOCOCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;s12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s23;s25;s26;s22;s28;d29;s29;s31;d32;s33;d34;d31s35;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₆ClN₃O₆
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	13.2877
Area:	824.237
Solvation:	-7.31817
Coulombic:	-75.9662

Bond Count [?]

All:	39
Single:	26
Double:	13
Rotors:	14
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	523.965
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	5.7
LogP (Chemaxon):	4.09

Name Annotations

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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