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

C17H18Cl2FNO2 — CID 67307100

IUPAC1-[(2,4-dichloro-5-fluorophenyl)methyl]-4-pentoxypyridin-2-one
SMILESCCCCCOc1ccn(Cc2cc(F)c(Cl)cc2Cl)c(=O)c1
InChIInChI=1S/C17H18Cl2FNO2/c1-2-3-4-7-23-13-5-6-21(17(22)9-13)11-12-8-16(20)15(19)10-14(12)18/h5-6,8-10H,2-4,7,11H2,1H3
InChIKeyGWWLAUFESSBJKH-UHFFFAOYSA-N
MW358.24 g/mol
LogP4.91
Rot. Bonds7

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

1-[(2,4-dichloro-5-fluorophenyl)methyl]-4-pentoxypyridin-2-one (PubChem CID 67307100) has the molecular formula C17H18Cl2FNO2 and a molecular weight of 358.24 g/mol. Its IUPAC name is 1-[(2,4-dichloro-5-fluorophenyl)methyl]-4-pentoxypyridin-2-one.

Molecular Properties

Compound Name1-[(2,4-dichloro-5-fluorophenyl)methyl]-4-pentoxypyridin-2-one
PubChem CID67307100
Molecular FormulaC17H18Cl2FNO2
Molecular Weight358.24 g/mol
Exact Mass357.07
IUPAC Name1-[(2,4-dichloro-5-fluorophenyl)methyl]-4-pentoxypyridin-2-one
SMILESCCCCCOc1ccn(Cc2cc(F)c(Cl)cc2Cl)c(=O)c1
InChIInChI=1S/C17H18Cl2FNO2/c1-2-3-4-7-23-13-5-6-21(17(22)9-13)11-12-8-16(20)15(19)10-14(12)18/h5-6,8-10H,2-4,7,11H2,1H3
InChIKeyGWWLAUFESSBJKH-UHFFFAOYSA-N
XLogP4.91
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-pentoxypyridin-2-one?
The IUPAC name of 1-[(2,4-dichloro-5-fluorophenyl)methyl]-4-pentoxypyridin-2-one (CID 67307100) is 1-[(2,4-dichloro-5-fluorophenyl)methyl]-4-pentoxypyridin-2-one.
What is the SMILES notation for 1-[(2,4-dichloro-5-fluorophenyl)methyl]-4-pentoxypyridin-2-one?
The canonical SMILES for 1-[(2,4-dichloro-5-fluorophenyl)methyl]-4-pentoxypyridin-2-one is CCCCCOc1ccn(Cc2cc(F)c(Cl)cc2Cl)c(=O)c1.
What is the InChIKey of 1-[(2,4-dichloro-5-fluorophenyl)methyl]-4-pentoxypyridin-2-one?
The InChIKey is GWWLAUFESSBJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2FNO2/c1-2-3-4-7-23-13-5-6-21(17(22)9-13)11-12-8-16(20)15(19)10-14(12)18/h5-6,8-10H,2-4,7,11H2,1H3.
What are the key properties of 1-[(2,4-dichloro-5-fluorophenyl)methyl]-4-pentoxypyridin-2-one?
1-[(2,4-dichloro-5-fluorophenyl)methyl]-4-pentoxypyridin-2-one has a molecular weight of 358.24 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichloro-5-fluorophenyl)methyl]-4-pentoxypyridin-2-one is sourced from PubChem (CID 67307100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).