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Chemical ID: 7021098

CCOc1cc(ccc1OC(=O)c2ccc(c(c2)OC)OC)C=NNC(=O)COc3ccc(cc3C)Cl

Chemical ID:

7021098

Name [?]:

[4-[[2-(4-chloro-2-methyl-phenoxy)acetyl]aminoiminomethyl]-2-ethoxy-phenyl] 3,4-dimethoxybenzoate

SMILES [?]:

CCOc1cc(ccc1OC(=O)c2ccc(c(c2)OC)OC)C=NNC(=O)COc3ccc(cc3C)Cl

InChi [?]:

InChI=1/C27H27ClN2O7/c1-5-35-25-13-18(15-29-30-26(31)16-36-21-11-8-20(28)12-17(21)2)6-9-23(25)37-27(32)19-7-10-22(33-3)24(14-19)34-4/h6-15H,5,16H2,1-4H3,(H,30,31)

InChi Info:

AuxInfo=1/1/N:1,36,22,20,2,7,14,32,8,15,31,34,5,18,23,28,35,6,13,33,30,16,9,17,4,26,11,37,24,25,27,12,21,19,3,29,10/rA:37nCCOCCCCCCOCOCCCCCCOCOCCNNCOCOCCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s17;s19;s16;s21;s6;w23;s24;s25;d26;s26;s28;s29;s30;d31;s32;d33;d30s34;s35;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₇ClN₂O₇
All Atoms:	64
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	9.5889
Area:	827.12
Solvation:	-11.0891
Coulombic:	-66.2337

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	13
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	526.965
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	5.66
LogP (Chemaxon):	4.82

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

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

Chemical Mix	Source	External ID	Descriptor	Value