Chemical ID: 7021280

COc1cc(ccc1OC(=O)c2cc(c(c(c2)OC)OC)OC)C=NNC(=O)c3ccccc3
Chemical ID:
7021280
Name [?]:
[4-(benzamidoiminomethyl)-2-methoxy-phenyl] 3,4,5-trimethoxybenzoate
SMILES [?]:
COc1cc(ccc1OC(=O)c2cc(c(c(c2)OC)OC)OC)C=NNC(=O)c3ccccc3
InChi [?]:
InChI=1/C25H24N2O7/c1-30-20-12-16(15-26-27-24(28)17-8-6-5-7-9-17)10-11-19(20)34-25(29)18-13-21(31-2)23(33-4)22(14-18)32-3/h5-15H,1-4H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,19,23,21,32,31,33,30,34,6,7,4,17,13,24,5,29,12,8,3,16,14,15,27,10,25,26,28,11,2,18,22,20,9/E:(2,3)(6,7)(8,9)(13,14)(21,22)(31,32)/rA:34nCOCCCCCCOCOCCCCCCOCOCOCCNNCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;s18;s15;s20;s14;s22;s5;w24;s25;s26;d27;s27;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H24N2O7
All Atoms:58
Heavy Atoms:34
Chiral Atoms:0
ZAP Information [?]
Total:8.67191
Area:730.136
Solvation:-9.58149
Coulombic:-68.1808
Bond Count [?]
All:36
Single:24
Double:12
Rotors:11
Chiral:1
Rigid Segments:10
Chemical Properties
Molecular Weight:464.467
H-Bond Donors:1
H-Bond Acceptors:9
XLogP:4.49
LogP (Chemaxon):3.46

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Experimental Annotations

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Descriptor Annotations

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