Chemical ID: 5681960

COc1ccc(c(c1)OC(=O)c2ccc(cc2)N(=O)=O)C(=O)C=Cc3ccc(cc3)F
Chemical ID:
5681960
Name [?]:
[2-[3-(4-fluorophenyl)prop-2-enoyl]-5-methoxy-phenyl] 4-nitrobenzoate
SMILES [?]:
COc1ccc(c(c1)OC(=O)c2ccc(cc2)N(=O)=O)C(=O)C=Cc3ccc(cc3)F
InChi [?]:
InChI=1/C23H16FNO6/c1-30-19-11-12-20(21(26)13-4-15-2-7-17(24)8-3-15)22(14-19)31-23(27)16-5-9-18(10-6-16)25(28)29/h2-14H,1H3
InChi Info:
AuxInfo=1/0/N:1,26,30,24,13,17,27,29,14,16,4,5,23,8,25,12,28,15,3,6,21,7,10,31,18,22,11,19,20,2,9/E:(2,3)(5,6)(7,8)(9,10)(28,29)/CRV:25.5/rA:31nCOCCCCCCOCOCCCCCCNOOCOCCCCCCCCF/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;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H16FNO6
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:4.61911
Area:607.53
Solvation:-10.5691
Coulombic:-51.0274
Bond Count [?]
All:33
Single:19
Double:14
Rotors:8
Chiral:1
Rigid Segments:8
Chemical Properties
Molecular Weight:421.375
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:5.32
LogP (Chemaxon):5.08

Name Annotations

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Descriptor Annotations

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