Chemical ID: 4404422

COc1ccc(c(c1)OC(=O)c2ccc(cc2)[N+](=O)[O-])C(=O)C=Cc3ccccc3F
Chemical ID:
4404422
Name [?]:
[2-[3-(2-fluorophenyl)prop-2-enoyl]-5-methoxy-phenyl] 4-nitrobenzoate
SMILES [?]:
COc1ccc(c(c1)OC(=O)c2ccc(cc2)[N+](=O)[O-])C(=O)C=Cc3ccccc3F
InChi [?]:
InChI=1/C23H16FNO6/c1-30-18-11-12-19(21(26)13-8-15-4-2-3-5-20(15)24)22(14-18)31-23(27)16-6-9-17(10-7-16)25(28)29/h2-14H,1H3
InChi Info:
AuxInfo=1/0/N:1,27,28,26,29,13,17,24,14,16,4,5,23,8,25,12,15,3,6,30,21,7,10,31,18,22,11,19,20,2,9/E:(6,7)(9,10)(28,29)/CRV:25.5/rA:31nCOCCCCCCOCOCCCCCCN+OO-COCCCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;d18;s18;s6;d21;s21;w23;s24;s25;d26;s27;d28;d25s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H16FNO6
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:4.7068
Area:609.142
Solvation:-10.5218
Coulombic:-51.4469
Bond Count [?]
All:33
Single:20
Double:13
Rotors:8
Chiral:1
Rigid Segments:8
Chemical Properties
Molecular Weight:421.375
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:5.19
LogP (Chemaxon):5.08

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