1-[(2-chlorophenyl)methyl]-4-hexylpyridin-2-one

C18H22ClNO — CID 54765333

IUPAC1-[(2-chlorophenyl)methyl]-4-hexylpyridin-2-one
SMILESCCCCCCc1ccn(Cc2ccccc2Cl)c(=O)c1
InChIInChI=1S/C18H22ClNO/c1-2-3-4-5-8-15-11-12-20(18(21)13-15)14-16-9-6-7-10-17(16)19/h6-7,9-13H,2-5,8,14H2,1H3
InChIKeyPJBRBZYHOXOPFM-UHFFFAOYSA-N
MW303.83 g/mol
LogP4.67
Rot. Bonds7

About 1-[(2-chlorophenyl)methyl]-4-hexylpyridin-2-one

1-[(2-chlorophenyl)methyl]-4-hexylpyridin-2-one (PubChem CID 54765333) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-4-hexylpyridin-2-one.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-4-hexylpyridin-2-one
PubChem CID54765333
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC Name1-[(2-chlorophenyl)methyl]-4-hexylpyridin-2-one
SMILESCCCCCCc1ccn(Cc2ccccc2Cl)c(=O)c1
InChIInChI=1S/C18H22ClNO/c1-2-3-4-5-8-15-11-12-20(18(21)13-15)14-16-9-6-7-10-17(16)19/h6-7,9-13H,2-5,8,14H2,1H3
InChIKeyPJBRBZYHOXOPFM-UHFFFAOYSA-N
XLogP4.67
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.83
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-4-hexylpyridin-2-one?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-4-hexylpyridin-2-one (CID 54765333) is 1-[(2-chlorophenyl)methyl]-4-hexylpyridin-2-one.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-4-hexylpyridin-2-one?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-4-hexylpyridin-2-one is CCCCCCc1ccn(Cc2ccccc2Cl)c(=O)c1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-4-hexylpyridin-2-one?
The InChIKey is PJBRBZYHOXOPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-2-3-4-5-8-15-11-12-20(18(21)13-15)14-16-9-6-7-10-17(16)19/h6-7,9-13H,2-5,8,14H2,1H3.
What are the key properties of 1-[(2-chlorophenyl)methyl]-4-hexylpyridin-2-one?
1-[(2-chlorophenyl)methyl]-4-hexylpyridin-2-one has a molecular weight of 303.83 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-4-hexylpyridin-2-one is sourced from PubChem (CID 54765333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).