Chemical ID: 5703517

COc1ccc(c(c1)OC(=O)c2ccc(cc2)N(=O)=O)C(=O)C=Cc3ccccc3OC
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue