5-(2,4-dichlorobenzoyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

C21H13Cl2FN2O3 — CID 19117764

IUPAC5-(2,4-dichlorobenzoyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCc1c(C(=O)c2ccc(Cl)cc2Cl)c(O)n(Cc2ccc(F)cc2)c(=O)c1C#N
InChIInChI=1S/C21H13Cl2FN2O3/c1-11-16(9-25)20(28)26(10-12-2-5-14(24)6-3-12)21(29)18(11)19(27)15-7-4-13(22)8-17(15)23/h2-8,29H,10H2,1H3
InChIKeyMGBXOSZJRPBFFX-UHFFFAOYSA-N
MW431.25 g/mol
LogP4.46
Rot. Bonds4

About 5-(2,4-dichlorobenzoyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

5-(2,4-dichlorobenzoyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19117764) has the molecular formula C21H13Cl2FN2O3 and a molecular weight of 431.25 g/mol. Its IUPAC name is 5-(2,4-dichlorobenzoyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(2,4-dichlorobenzoyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID19117764
Molecular FormulaC21H13Cl2FN2O3
Molecular Weight431.25 g/mol
Exact Mass430.03
IUPAC Name5-(2,4-dichlorobenzoyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCc1c(C(=O)c2ccc(Cl)cc2Cl)c(O)n(Cc2ccc(F)cc2)c(=O)c1C#N
InChIInChI=1S/C21H13Cl2FN2O3/c1-11-16(9-25)20(28)26(10-12-2-5-14(24)6-3-12)21(29)18(11)19(27)15-7-4-13(22)8-17(15)23/h2-8,29H,10H2,1H3
InChIKeyMGBXOSZJRPBFFX-UHFFFAOYSA-N
XLogP4.46
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.25
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dichlorobenzoyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-(2,4-dichlorobenzoyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 19117764) is 5-(2,4-dichlorobenzoyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-(2,4-dichlorobenzoyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-(2,4-dichlorobenzoyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is Cc1c(C(=O)c2ccc(Cl)cc2Cl)c(O)n(Cc2ccc(F)cc2)c(=O)c1C#N.
What is the InChIKey of 5-(2,4-dichlorobenzoyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is MGBXOSZJRPBFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2FN2O3/c1-11-16(9-25)20(28)26(10-12-2-5-14(24)6-3-12)21(29)18(11)19(27)15-7-4-13(22)8-17(15)23/h2-8,29H,10H2,1H3.
What are the key properties of 5-(2,4-dichlorobenzoyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
5-(2,4-dichlorobenzoyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 431.25 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dichlorobenzoyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19117764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).