5,7-difluoro-3-heptyl-2-methyl-1H-quinolin-4-one

C17H21F2NO — CID 46234681

IUPAC5,7-difluoro-3-heptyl-2-methyl-1H-quinolin-4-one
SMILESCCCCCCCc1c(C)[nH]c2cc(F)cc(F)c2c1=O
InChIInChI=1S/C17H21F2NO/c1-3-4-5-6-7-8-13-11(2)20-15-10-12(18)9-14(19)16(15)17(13)21/h9-10H,3-8H2,1-2H3,(H,20,21)
InChIKeyCXVWUOGTNBZIEZ-UHFFFAOYSA-N
MW293.36 g/mol
LogP4.63
Rot. Bonds6

About 5,7-difluoro-3-heptyl-2-methyl-1H-quinolin-4-one

5,7-difluoro-3-heptyl-2-methyl-1H-quinolin-4-one (PubChem CID 46234681) has the molecular formula C17H21F2NO and a molecular weight of 293.36 g/mol. Its IUPAC name is 5,7-difluoro-3-heptyl-2-methyl-1H-quinolin-4-one.

Molecular Properties

Compound Name5,7-difluoro-3-heptyl-2-methyl-1H-quinolin-4-one
PubChem CID46234681
Molecular FormulaC17H21F2NO
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name5,7-difluoro-3-heptyl-2-methyl-1H-quinolin-4-one
SMILESCCCCCCCc1c(C)[nH]c2cc(F)cc(F)c2c1=O
InChIInChI=1S/C17H21F2NO/c1-3-4-5-6-7-8-13-11(2)20-15-10-12(18)9-14(19)16(15)17(13)21/h9-10H,3-8H2,1-2H3,(H,20,21)
InChIKeyCXVWUOGTNBZIEZ-UHFFFAOYSA-N
XLogP4.63
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Hydroxyquinoline
CID 69141
Acridone
CID 2015
2-Heptyl-4-hydroxyquinoline
CID 164974
2-Phenyl-4-oxohydroquinoline
CID 161091
2,8-Bis(trifluoromethyl)quinolin-4-ol
CID 736140
2-Methylquinolin-4-ol
CID 69089
7-(Trifluorophenyl)quinolin-4-ol
CID 67582
Aurachin D
CID 6124753
2-heptyl-4-hydroxyquinoline N-oxide
CID 1561
2-Undecyl-4(1H)-quinolone
CID 10063343
2-Nonyl-4-hydroxyquinoline N-oxide
CID 130804
2-(2-Nonenyl)-3-methylquinolin-4(1H)-one
CID 10401590

Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-3-heptyl-2-methyl-1H-quinolin-4-one?
The IUPAC name of 5,7-difluoro-3-heptyl-2-methyl-1H-quinolin-4-one (CID 46234681) is 5,7-difluoro-3-heptyl-2-methyl-1H-quinolin-4-one.
What is the SMILES notation for 5,7-difluoro-3-heptyl-2-methyl-1H-quinolin-4-one?
The canonical SMILES for 5,7-difluoro-3-heptyl-2-methyl-1H-quinolin-4-one is CCCCCCCc1c(C)[nH]c2cc(F)cc(F)c2c1=O.
What is the InChIKey of 5,7-difluoro-3-heptyl-2-methyl-1H-quinolin-4-one?
The InChIKey is CXVWUOGTNBZIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO/c1-3-4-5-6-7-8-13-11(2)20-15-10-12(18)9-14(19)16(15)17(13)21/h9-10H,3-8H2,1-2H3,(H,20,21).
What are the key properties of 5,7-difluoro-3-heptyl-2-methyl-1H-quinolin-4-one?
5,7-difluoro-3-heptyl-2-methyl-1H-quinolin-4-one has a molecular weight of 293.36 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-3-heptyl-2-methyl-1H-quinolin-4-one is sourced from PubChem (CID 46234681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).