1-[(2,4-dichloro-5-fluorophenyl)methyl]-4-(3-methylbutoxy)pyridin-2-one

C17H18Cl2FNO2 — CID 67305182

IUPAC1-[(2,4-dichloro-5-fluorophenyl)methyl]-4-(3-methylbutoxy)pyridin-2-one
SMILESCC(C)CCOc1ccn(Cc2cc(F)c(Cl)cc2Cl)c(=O)c1
InChIInChI=1S/C17H18Cl2FNO2/c1-11(2)4-6-23-13-3-5-21(17(22)8-13)10-12-7-16(20)15(19)9-14(12)18/h3,5,7-9,11H,4,6,10H2,1-2H3
InChIKeyXSXLTNQSDOCIGB-UHFFFAOYSA-N
MW358.24 g/mol
LogP4.77
Rot. Bonds6

About 1-[(2,4-dichloro-5-fluorophenyl)methyl]-4-(3-methylbutoxy)pyridin-2-one

1-[(2,4-dichloro-5-fluorophenyl)methyl]-4-(3-methylbutoxy)pyridin-2-one (PubChem CID 67305182) 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-(3-methylbutoxy)pyridin-2-one.

Molecular Properties

Compound Name1-[(2,4-dichloro-5-fluorophenyl)methyl]-4-(3-methylbutoxy)pyridin-2-one
PubChem CID67305182
Molecular FormulaC17H18Cl2FNO2
Molecular Weight358.24 g/mol
Exact Mass357.07
IUPAC Name1-[(2,4-dichloro-5-fluorophenyl)methyl]-4-(3-methylbutoxy)pyridin-2-one
SMILESCC(C)CCOc1ccn(Cc2cc(F)c(Cl)cc2Cl)c(=O)c1
InChIInChI=1S/C17H18Cl2FNO2/c1-11(2)4-6-23-13-3-5-21(17(22)8-13)10-12-7-16(20)15(19)9-14(12)18/h3,5,7-9,11H,4,6,10H2,1-2H3
InChIKeyXSXLTNQSDOCIGB-UHFFFAOYSA-N
XLogP4.77
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(3-methylbutoxy)pyridin-2-one?
The IUPAC name of 1-[(2,4-dichloro-5-fluorophenyl)methyl]-4-(3-methylbutoxy)pyridin-2-one (CID 67305182) is 1-[(2,4-dichloro-5-fluorophenyl)methyl]-4-(3-methylbutoxy)pyridin-2-one.
What is the SMILES notation for 1-[(2,4-dichloro-5-fluorophenyl)methyl]-4-(3-methylbutoxy)pyridin-2-one?
The canonical SMILES for 1-[(2,4-dichloro-5-fluorophenyl)methyl]-4-(3-methylbutoxy)pyridin-2-one is CC(C)CCOc1ccn(Cc2cc(F)c(Cl)cc2Cl)c(=O)c1.
What is the InChIKey of 1-[(2,4-dichloro-5-fluorophenyl)methyl]-4-(3-methylbutoxy)pyridin-2-one?
The InChIKey is XSXLTNQSDOCIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2FNO2/c1-11(2)4-6-23-13-3-5-21(17(22)8-13)10-12-7-16(20)15(19)9-14(12)18/h3,5,7-9,11H,4,6,10H2,1-2H3.
What are the key properties of 1-[(2,4-dichloro-5-fluorophenyl)methyl]-4-(3-methylbutoxy)pyridin-2-one?
1-[(2,4-dichloro-5-fluorophenyl)methyl]-4-(3-methylbutoxy)pyridin-2-one has a molecular weight of 358.24 g/mol, XLogP of 4.77, 6 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-(3-methylbutoxy)pyridin-2-one is sourced from PubChem (CID 67305182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).