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Chemical ID: 7021119

CCOc1cc(ccc1OC(=O)c2ccc(c(c2)OC)OC)C=NNC(=O)COc3ccccc3

Chemical ID:

7021119

Name [?]:

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

SMILES [?]:

CCOc1cc(ccc1OC(=O)c2ccc(c(c2)OC)OC)C=NNC(=O)COc3ccccc3

InChi [?]:

InChI=1/C26H26N2O7/c1-4-33-24-14-18(16-27-28-25(29)17-34-20-8-6-5-7-9-20)10-12-22(24)35-26(30)19-11-13-21(31-2)23(15-19)32-3/h5-16H,4,17H2,1-3H3,(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,22,20,2,33,32,34,31,35,7,14,8,15,5,18,23,28,6,13,30,16,9,17,4,26,11,24,25,27,12,21,19,3,29,10/E:(6,7)(8,9)/rA:35nCCOCCCCCCOCOCCCCCCOCOCCNNCOCOCCCCCC/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₆N₂O₇
All Atoms:	61
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	8.10679
Area:	767.248
Solvation:	-11.0744
Coulombic:	-66.4554

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	13
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	478.494
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	4.81
LogP (Chemaxon):	3.83

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