3-(6-chlorohexyl)-5,7-difluoro-2-methyl-1H-quinolin-4-one

C16H18ClF2NO — CID 86574934

IUPAC3-(6-chlorohexyl)-5,7-difluoro-2-methyl-1H-quinolin-4-one
SMILESCc1[nH]c2cc(F)cc(F)c2c(=O)c1CCCCCCCl
InChIInChI=1S/C16H18ClF2NO/c1-10-12(6-4-2-3-5-7-17)16(21)15-13(19)8-11(18)9-14(15)20-10/h8-9H,2-7H2,1H3,(H,20,21)
InChIKeyHABSPFOYVFRIOU-UHFFFAOYSA-N
MW313.78 g/mol
LogP4.46
Rot. Bonds6

About 3-(6-chlorohexyl)-5,7-difluoro-2-methyl-1H-quinolin-4-one

3-(6-chlorohexyl)-5,7-difluoro-2-methyl-1H-quinolin-4-one (PubChem CID 86574934) has the molecular formula C16H18ClF2NO and a molecular weight of 313.78 g/mol. Its IUPAC name is 3-(6-chlorohexyl)-5,7-difluoro-2-methyl-1H-quinolin-4-one.

Molecular Properties

Compound Name3-(6-chlorohexyl)-5,7-difluoro-2-methyl-1H-quinolin-4-one
PubChem CID86574934
Molecular FormulaC16H18ClF2NO
Molecular Weight313.78 g/mol
Exact Mass313.10
IUPAC Name3-(6-chlorohexyl)-5,7-difluoro-2-methyl-1H-quinolin-4-one
SMILESCc1[nH]c2cc(F)cc(F)c2c(=O)c1CCCCCCCl
InChIInChI=1S/C16H18ClF2NO/c1-10-12(6-4-2-3-5-7-17)16(21)15-13(19)8-11(18)9-14(15)20-10/h8-9H,2-7H2,1H3,(H,20,21)
InChIKeyHABSPFOYVFRIOU-UHFFFAOYSA-N
XLogP4.46
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chlorohexyl)-5,7-difluoro-2-methyl-1H-quinolin-4-one?
The IUPAC name of 3-(6-chlorohexyl)-5,7-difluoro-2-methyl-1H-quinolin-4-one (CID 86574934) is 3-(6-chlorohexyl)-5,7-difluoro-2-methyl-1H-quinolin-4-one.
What is the SMILES notation for 3-(6-chlorohexyl)-5,7-difluoro-2-methyl-1H-quinolin-4-one?
The canonical SMILES for 3-(6-chlorohexyl)-5,7-difluoro-2-methyl-1H-quinolin-4-one is Cc1[nH]c2cc(F)cc(F)c2c(=O)c1CCCCCCCl.
What is the InChIKey of 3-(6-chlorohexyl)-5,7-difluoro-2-methyl-1H-quinolin-4-one?
The InChIKey is HABSPFOYVFRIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF2NO/c1-10-12(6-4-2-3-5-7-17)16(21)15-13(19)8-11(18)9-14(15)20-10/h8-9H,2-7H2,1H3,(H,20,21).
What are the key properties of 3-(6-chlorohexyl)-5,7-difluoro-2-methyl-1H-quinolin-4-one?
3-(6-chlorohexyl)-5,7-difluoro-2-methyl-1H-quinolin-4-one has a molecular weight of 313.78 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chlorohexyl)-5,7-difluoro-2-methyl-1H-quinolin-4-one is sourced from PubChem (CID 86574934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).