1-(4-chloro-2-fluorophenyl)-3-[(Z)-1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-6,7-dimethylcinnolin-4-one

C25H16ClF5N2O2 — CID 177048106

IUPAC1-(4-chloro-2-fluorophenyl)-3-[(Z)-1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-6,7-dimethylcinnolin-4-one
SMILESCc1cc2c(=O)c(/C(F)=C/c3ccc(OC(F)(F)F)cc3)nn(-c3ccc(Cl)cc3F)c2cc1C
InChIInChI=1S/C25H16ClF5N2O2/c1-13-9-18-22(10-14(13)2)33(21-8-5-16(26)12-19(21)27)32-23(24(18)34)20(28)11-15-3-6-17(7-4-15)35-25(29,30)31/h3-12H,1-2H3/b20-11-
InChIKeyDNOVJORSIBJBEB-JAIQZWGSSA-N
MW506.86 g/mol
LogP7.16
Rot. Bonds4

About 1-(4-chloro-2-fluorophenyl)-3-[(Z)-1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-6,7-dimethylcinnolin-4-one

1-(4-chloro-2-fluorophenyl)-3-[(Z)-1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-6,7-dimethylcinnolin-4-one (PubChem CID 177048106) has the molecular formula C25H16ClF5N2O2 and a molecular weight of 506.86 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-[(Z)-1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-6,7-dimethylcinnolin-4-one.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3-[(Z)-1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-6,7-dimethylcinnolin-4-one
PubChem CID177048106
Molecular FormulaC25H16ClF5N2O2
Molecular Weight506.86 g/mol
Exact Mass506.08
IUPAC Name1-(4-chloro-2-fluorophenyl)-3-[(Z)-1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-6,7-dimethylcinnolin-4-one
SMILESCc1cc2c(=O)c(/C(F)=C/c3ccc(OC(F)(F)F)cc3)nn(-c3ccc(Cl)cc3F)c2cc1C
InChIInChI=1S/C25H16ClF5N2O2/c1-13-9-18-22(10-14(13)2)33(21-8-5-16(26)12-19(21)27)32-23(24(18)34)20(28)11-15-3-6-17(7-4-15)35-25(29,30)31/h3-12H,1-2H3/b20-11-
InChIKeyDNOVJORSIBJBEB-JAIQZWGSSA-N
XLogP7.16
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.86
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(Z)-1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-6,7-dimethylcinnolin-4-one?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(Z)-1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-6,7-dimethylcinnolin-4-one (CID 177048106) is 1-(4-chloro-2-fluorophenyl)-3-[(Z)-1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-6,7-dimethylcinnolin-4-one.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-[(Z)-1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-6,7-dimethylcinnolin-4-one?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-[(Z)-1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-6,7-dimethylcinnolin-4-one is Cc1cc2c(=O)c(/C(F)=C/c3ccc(OC(F)(F)F)cc3)nn(-c3ccc(Cl)cc3F)c2cc1C.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-[(Z)-1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-6,7-dimethylcinnolin-4-one?
The InChIKey is DNOVJORSIBJBEB-JAIQZWGSSA-N. The full InChI is InChI=1S/C25H16ClF5N2O2/c1-13-9-18-22(10-14(13)2)33(21-8-5-16(26)12-19(21)27)32-23(24(18)34)20(28)11-15-3-6-17(7-4-15)35-25(29,30)31/h3-12H,1-2H3/b20-11-.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-[(Z)-1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-6,7-dimethylcinnolin-4-one?
1-(4-chloro-2-fluorophenyl)-3-[(Z)-1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-6,7-dimethylcinnolin-4-one has a molecular weight of 506.86 g/mol, XLogP of 7.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-3-[(Z)-1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-6,7-dimethylcinnolin-4-one is sourced from PubChem (CID 177048106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).