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Chemical ID: 4655986
Chemical ID:
4655986
Name [?]:
[2-[3-(2-methoxyphenyl)prop-2-enoyl]-4-methyl-phenyl] 4-nitrobenzoate
SMILES [?]:
Cc1ccc(c(c1)C(=O)C=Cc2ccccc2OC)OC(=O)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C24H19NO6/c1-16-7-14-23(31-24(27)18-8-11-19(12-9-18)25(28)29)20(15-16)21(26)13-10-17-5-3-4-6-22(17)30-2/h3-15H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,19,14,15,13,16,3,24,28,11,25,27,10,4,7,2,12,23,26,6,8,17,5,21,29,9,22,30,31,18,20/E:(8,9)(11,12)(28,29)/CRV:25.5/rA:31nCCCCCCCCOCCCCCCCCOCOCOCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;w10;s11;s12;d13;s14;d15;d12s16;s17;s18;s5;s20;d21;s21;s23;d24;s25;d26;d23s27;s26;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H19NO6 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.11916 |
Area: | 623.311 |
Solvation: | -9.46362 |
Coulombic: | -48.6884 |
Bond Count [?]
All: | 33 |
Single: | 20 |
Double: | 13 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 417.411 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 5.47 |
LogP (Chemaxon): | 5.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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