1-[(2,4-difluorophenyl)methyl]-3-(4-methylphenyl)cinnolin-4-one

C22H16F2N2O — CID 44609311

IUPAC1-[(2,4-difluorophenyl)methyl]-3-(4-methylphenyl)cinnolin-4-one
SMILESCc1ccc(-c2nn(Cc3ccc(F)cc3F)c3ccccc3c2=O)cc1
InChIInChI=1S/C22H16F2N2O/c1-14-6-8-15(9-7-14)21-22(27)18-4-2-3-5-20(18)26(25-21)13-16-10-11-17(23)12-19(16)24/h2-12H,13H2,1H3
InChIKeyFGTOOFBKPNAQCR-UHFFFAOYSA-N
MW362.38 g/mol
LogP4.70
Rot. Bonds3

About 1-[(2,4-difluorophenyl)methyl]-3-(4-methylphenyl)cinnolin-4-one

1-[(2,4-difluorophenyl)methyl]-3-(4-methylphenyl)cinnolin-4-one (PubChem CID 44609311) has the molecular formula C22H16F2N2O and a molecular weight of 362.38 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-3-(4-methylphenyl)cinnolin-4-one.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-3-(4-methylphenyl)cinnolin-4-one
PubChem CID44609311
Molecular FormulaC22H16F2N2O
Molecular Weight362.38 g/mol
Exact Mass362.12
IUPAC Name1-[(2,4-difluorophenyl)methyl]-3-(4-methylphenyl)cinnolin-4-one
SMILESCc1ccc(-c2nn(Cc3ccc(F)cc3F)c3ccccc3c2=O)cc1
InChIInChI=1S/C22H16F2N2O/c1-14-6-8-15(9-7-14)21-22(27)18-4-2-3-5-20(18)26(25-21)13-16-10-11-17(23)12-19(16)24/h2-12H,13H2,1H3
InChIKeyFGTOOFBKPNAQCR-UHFFFAOYSA-N
XLogP4.70
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-3-(4-methylphenyl)cinnolin-4-one?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-3-(4-methylphenyl)cinnolin-4-one (CID 44609311) is 1-[(2,4-difluorophenyl)methyl]-3-(4-methylphenyl)cinnolin-4-one.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-3-(4-methylphenyl)cinnolin-4-one?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-3-(4-methylphenyl)cinnolin-4-one is Cc1ccc(-c2nn(Cc3ccc(F)cc3F)c3ccccc3c2=O)cc1.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-3-(4-methylphenyl)cinnolin-4-one?
The InChIKey is FGTOOFBKPNAQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N2O/c1-14-6-8-15(9-7-14)21-22(27)18-4-2-3-5-20(18)26(25-21)13-16-10-11-17(23)12-19(16)24/h2-12H,13H2,1H3.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-3-(4-methylphenyl)cinnolin-4-one?
1-[(2,4-difluorophenyl)methyl]-3-(4-methylphenyl)cinnolin-4-one has a molecular weight of 362.38 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-3-(4-methylphenyl)cinnolin-4-one is sourced from PubChem (CID 44609311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).