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Chemical ID: 7021144

CCOc1cc(ccc1OC(=O)c2ccc(c(c2)OC)OC)C=NNC(=O)c3ccc(c(c3)OC)OC

Chemical ID:

7021144

Name [?]:

[4-[(3,4-dimethoxybenzoyl)aminoiminomethyl]-2-ethoxy-phenyl] 3,4-dimethoxybenzoate

SMILES [?]:

CCOc1cc(ccc1OC(=O)c2ccc(c(c2)OC)OC)C=NNC(=O)c3ccc(c(c3)OC)OC

InChi [?]:

InChI=1/C27H28N2O8/c1-6-36-25-13-17(16-28-29-26(30)18-8-11-20(32-2)23(14-18)34-4)7-10-22(25)37-27(31)19-9-12-21(33-3)24(15-19)35-5/h7-16H,6H2,1-5H3,(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,37,22,35,20,2,7,29,14,8,30,15,5,33,18,23,6,28,13,31,16,9,32,17,4,26,11,24,25,27,12,36,21,34,19,3,10/rA:37nCCOCCCCCCOCOCCCCCCOCOCCNNCOCCCCCCOCOC/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;d29;s30;d31;d28s32;s32;s34;s31;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₈N₂O₈
All Atoms:	65
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	7.73732
Area:	795.243
Solvation:	-12.1438
Coulombic:	-73.0776

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	13
Chiral:	1
Rigid Segments:	11

Chemical Properties

Molecular Weight:	508.52
H-Bond Donors:	1
H-Bond Acceptors:	10
XLogP:	4.69
LogP (Chemaxon):	3.55

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