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

C21H13ClF2N2O — CID 44609472

IUPAC3-(4-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]cinnolin-4-one
SMILESO=c1c(-c2ccc(Cl)cc2)nn(Cc2ccc(F)cc2F)c2ccccc12
InChIInChI=1S/C21H13ClF2N2O/c22-15-8-5-13(6-9-15)20-21(27)17-3-1-2-4-19(17)26(25-20)12-14-7-10-16(23)11-18(14)24/h1-11H,12H2
InChIKeyHKOOOFAVCMEBRF-UHFFFAOYSA-N
MW382.80 g/mol
LogP5.04
Rot. Bonds3

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

3-(4-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]cinnolin-4-one (PubChem CID 44609472) has the molecular formula C21H13ClF2N2O and a molecular weight of 382.80 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]cinnolin-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]cinnolin-4-one
PubChem CID44609472
Molecular FormulaC21H13ClF2N2O
Molecular Weight382.80 g/mol
Exact Mass382.07
IUPAC Name3-(4-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]cinnolin-4-one
SMILESO=c1c(-c2ccc(Cl)cc2)nn(Cc2ccc(F)cc2F)c2ccccc12
InChIInChI=1S/C21H13ClF2N2O/c22-15-8-5-13(6-9-15)20-21(27)17-3-1-2-4-19(17)26(25-20)12-14-7-10-16(23)11-18(14)24/h1-11H,12H2
InChIKeyHKOOOFAVCMEBRF-UHFFFAOYSA-N
XLogP5.04
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.80
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]cinnolin-4-one?
The IUPAC name of 3-(4-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]cinnolin-4-one (CID 44609472) is 3-(4-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]cinnolin-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]cinnolin-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]cinnolin-4-one is O=c1c(-c2ccc(Cl)cc2)nn(Cc2ccc(F)cc2F)c2ccccc12.
What is the InChIKey of 3-(4-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]cinnolin-4-one?
The InChIKey is HKOOOFAVCMEBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF2N2O/c22-15-8-5-13(6-9-15)20-21(27)17-3-1-2-4-19(17)26(25-20)12-14-7-10-16(23)11-18(14)24/h1-11H,12H2.
What are the key properties of 3-(4-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]cinnolin-4-one?
3-(4-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]cinnolin-4-one has a molecular weight of 382.80 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]cinnolin-4-one is sourced from PubChem (CID 44609472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).