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Chemical ID: 5703517
Chemical ID:
5703517
Name [?]:
[5-methoxy-2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] 4-nitrobenzoate
SMILES [?]:
COc1ccc(c(c1)OC(=O)c2ccc(cc2)N(=O)=O)C(=O)C=Cc3ccccc3OC
InChi [?]:
InChI=1/C24H19NO7/c1-30-19-12-13-20(21(26)14-9-16-5-3-4-6-22(16)31-2)23(15-19)32-24(27)17-7-10-18(11-8-17)25(28)29/h3-15H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,32,27,28,26,29,13,17,24,14,16,4,5,23,8,25,12,15,3,6,21,30,7,10,18,22,11,19,20,2,31,9/E:(7,8)(10,11)(28,29)/CRV:25.5/rA:32nCOCCCCCCOCOCCCCCCNOOCOCCCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;d18;d18;s6;d21;s21;w23;s24;s25;d26;s27;d28;d25s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H19NO7 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.84547 |
Area: | 636.355 |
Solvation: | -11.0634 |
Coulombic: | -54.5192 |
Bond Count [?]
All: | 34 |
Single: | 20 |
Double: | 14 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 433.41 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 5.07 |
LogP (Chemaxon): | 4.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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