Chemical ID: 6451620

COc1ccc(cc1)C=CC(=O)Oc2cccc(c2)C=NNC(=O)c3cc(c(c(c3)OC)OC)OC
Chemical ID:
6451620
Name [?]:
[3-[(3,4,5-trimethoxybenzoyl)aminoiminomethyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate
SMILES [?]:
COc1ccc(cc1)C=CC(=O)Oc2cccc(c2)C=NNC(=O)c3cc(c(c(c3)OC)OC)OC
InChi [?]:
InChI=1/C27H26N2O7/c1-32-21-11-8-18(9-12-21)10-13-25(30)36-22-7-5-6-19(14-22)17-28-29-27(31)20-15-23(33-2)26(35-4)24(16-20)34-3/h5-17H,1-4H3,(H,29,31)
InChi Info:
AuxInfo=1/1/N:1,32,36,34,16,17,15,5,7,9,4,8,10,19,30,26,20,6,18,25,3,14,29,27,11,28,23,21,22,12,24,2,31,35,33,13/E:(2,3)(8,9)(11,12)(15,16)(23,24)(33,34)/rA:36nCOCCCCCCCCCOOCCCCCCCNNCOCCCCCCOCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;w20;s21;s22;d23;s23;s25;d26;s27;d28;d25s29;s29;s31;s28;s33;s27;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H26N2O7
All Atoms:36
Heavy Atoms:36
Chiral Atoms:0
ZAP Information [?]
Total:7.8768
Area:724.892
Solvation:-10.2455
Coulombic:-66.102
Bond Count [?]
All:38
Single:25
Double:13
Rotors:12
Chiral:2
Rigid Segments:11
Chemical Properties
Molecular Weight:490.505
H-Bond Donors:1
H-Bond Acceptors:9
XLogP:5.03
LogP (Chemaxon):4.05

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Descriptor Annotations

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