Chemical ID: 4402539

c1cc(cc(c1)[N+](=O)[O-])C(=O)Oc2ccc(cc2C(=O)C=Cc3ccc(cc3)Cl)F
Chemical ID:
4402539
Name [?]:
[2-[3-(4-chlorophenyl)prop-2-enoyl]-4-fluoro-phenyl] 3-nitrobenzoate
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])C(=O)Oc2ccc(cc2C(=O)C=Cc3ccc(cc3)Cl)F
InChi [?]:
InChI=1/C22H13ClFNO5/c23-16-7-4-14(5-8-16)6-10-20(26)19-13-17(24)9-11-21(19)30-22(27)15-2-1-3-18(12-15)25(28)29/h1-13H
InChi Info:
AuxInfo=1/0/N:1,2,6,24,28,22,25,27,15,21,14,4,17,23,3,26,16,5,18,19,13,10,29,30,7,20,11,8,9,12/E:(4,5)(7,8)(28,29)/CRV:25.5/rA:30nCCCCCCN+OO-COOCCCCCCCOCCCCCCCCClF/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;d19;s19;w21;s22;s23;d24;s25;d26;d23s27;s26;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H13ClFNO5
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:5.7589
Area:597.314
Solvation:-9.17395
Coulombic:-43.9407
Bond Count [?]
All:32
Single:19
Double:13
Rotors:7
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:425.793
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:5.9
LogP (Chemaxon):5.85

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Descriptor Annotations

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