1-[(2,4-dichloro-5-fluorophenyl)methyl]-4-pentylpyridin-2-one

C17H18Cl2FNO — CID 141301206

IUPAC1-[(2,4-dichloro-5-fluorophenyl)methyl]-4-pentylpyridin-2-one
SMILESCCCCCc1ccn(Cc2cc(F)c(Cl)cc2Cl)c(=O)c1
InChIInChI=1S/C17H18Cl2FNO/c1-2-3-4-5-12-6-7-21(17(22)8-12)11-13-9-16(20)15(19)10-14(13)18/h6-10H,2-5,11H2,1H3
InChIKeyDDKOEERVAWXOHT-UHFFFAOYSA-N
MW342.24 g/mol
LogP5.08
Rot. Bonds6

About 1-[(2,4-dichloro-5-fluorophenyl)methyl]-4-pentylpyridin-2-one

1-[(2,4-dichloro-5-fluorophenyl)methyl]-4-pentylpyridin-2-one (PubChem CID 141301206) has the molecular formula C17H18Cl2FNO and a molecular weight of 342.24 g/mol. Its IUPAC name is 1-[(2,4-dichloro-5-fluorophenyl)methyl]-4-pentylpyridin-2-one.

Molecular Properties

Compound Name1-[(2,4-dichloro-5-fluorophenyl)methyl]-4-pentylpyridin-2-one
PubChem CID141301206
Molecular FormulaC17H18Cl2FNO
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Name1-[(2,4-dichloro-5-fluorophenyl)methyl]-4-pentylpyridin-2-one
SMILESCCCCCc1ccn(Cc2cc(F)c(Cl)cc2Cl)c(=O)c1
InChIInChI=1S/C17H18Cl2FNO/c1-2-3-4-5-12-6-7-21(17(22)8-12)11-13-9-16(20)15(19)10-14(13)18/h6-10H,2-5,11H2,1H3
InChIKeyDDKOEERVAWXOHT-UHFFFAOYSA-N
XLogP5.08
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.24
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichloro-5-fluorophenyl)methyl]-4-pentylpyridin-2-one?
The IUPAC name of 1-[(2,4-dichloro-5-fluorophenyl)methyl]-4-pentylpyridin-2-one (CID 141301206) is 1-[(2,4-dichloro-5-fluorophenyl)methyl]-4-pentylpyridin-2-one.
What is the SMILES notation for 1-[(2,4-dichloro-5-fluorophenyl)methyl]-4-pentylpyridin-2-one?
The canonical SMILES for 1-[(2,4-dichloro-5-fluorophenyl)methyl]-4-pentylpyridin-2-one is CCCCCc1ccn(Cc2cc(F)c(Cl)cc2Cl)c(=O)c1.
What is the InChIKey of 1-[(2,4-dichloro-5-fluorophenyl)methyl]-4-pentylpyridin-2-one?
The InChIKey is DDKOEERVAWXOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2FNO/c1-2-3-4-5-12-6-7-21(17(22)8-12)11-13-9-16(20)15(19)10-14(13)18/h6-10H,2-5,11H2,1H3.
What are the key properties of 1-[(2,4-dichloro-5-fluorophenyl)methyl]-4-pentylpyridin-2-one?
1-[(2,4-dichloro-5-fluorophenyl)methyl]-4-pentylpyridin-2-one has a molecular weight of 342.24 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichloro-5-fluorophenyl)methyl]-4-pentylpyridin-2-one is sourced from PubChem (CID 141301206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).