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Chemical ID: 6451620
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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