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

C21H29F2NO — CID 67016340

IUPAC5,7-difluoro-2-methyl-3-undecyl-1H-quinolin-4-one
SMILESCCCCCCCCCCCc1c(C)[nH]c2cc(F)cc(F)c2c1=O
InChIInChI=1S/C21H29F2NO/c1-3-4-5-6-7-8-9-10-11-12-17-15(2)24-19-14-16(22)13-18(23)20(19)21(17)25/h13-14H,3-12H2,1-2H3,(H,24,25)
InChIKeyKEQGBWOWJDYGAQ-UHFFFAOYSA-N
MW349.47 g/mol
LogP6.19
Rot. Bonds10

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

5,7-difluoro-2-methyl-3-undecyl-1H-quinolin-4-one (PubChem CID 67016340) has the molecular formula C21H29F2NO and a molecular weight of 349.47 g/mol. Its IUPAC name is 5,7-difluoro-2-methyl-3-undecyl-1H-quinolin-4-one.

Molecular Properties

Compound Name5,7-difluoro-2-methyl-3-undecyl-1H-quinolin-4-one
PubChem CID67016340
Molecular FormulaC21H29F2NO
Molecular Weight349.47 g/mol
Exact Mass349.22
IUPAC Name5,7-difluoro-2-methyl-3-undecyl-1H-quinolin-4-one
SMILESCCCCCCCCCCCc1c(C)[nH]c2cc(F)cc(F)c2c1=O
InChIInChI=1S/C21H29F2NO/c1-3-4-5-6-7-8-9-10-11-12-17-15(2)24-19-14-16(22)13-18(23)20(19)21(17)25/h13-14H,3-12H2,1-2H3,(H,24,25)
InChIKeyKEQGBWOWJDYGAQ-UHFFFAOYSA-N
XLogP6.19
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.47
LogP ≤ 56.19
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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Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-2-methyl-3-undecyl-1H-quinolin-4-one?
The IUPAC name of 5,7-difluoro-2-methyl-3-undecyl-1H-quinolin-4-one (CID 67016340) is 5,7-difluoro-2-methyl-3-undecyl-1H-quinolin-4-one.
What is the SMILES notation for 5,7-difluoro-2-methyl-3-undecyl-1H-quinolin-4-one?
The canonical SMILES for 5,7-difluoro-2-methyl-3-undecyl-1H-quinolin-4-one is CCCCCCCCCCCc1c(C)[nH]c2cc(F)cc(F)c2c1=O.
What is the InChIKey of 5,7-difluoro-2-methyl-3-undecyl-1H-quinolin-4-one?
The InChIKey is KEQGBWOWJDYGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2NO/c1-3-4-5-6-7-8-9-10-11-12-17-15(2)24-19-14-16(22)13-18(23)20(19)21(17)25/h13-14H,3-12H2,1-2H3,(H,24,25).
What are the key properties of 5,7-difluoro-2-methyl-3-undecyl-1H-quinolin-4-one?
5,7-difluoro-2-methyl-3-undecyl-1H-quinolin-4-one has a molecular weight of 349.47 g/mol, XLogP of 6.19, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-2-methyl-3-undecyl-1H-quinolin-4-one is sourced from PubChem (CID 67016340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).