2-heptadecyl-1-methylquinolin-4-one

C27H43NO — CID 53316624

IUPAC2-heptadecyl-1-methylquinolin-4-one
SMILESCCCCCCCCCCCCCCCCCc1cc(=O)c2ccccc2n1C
InChIInChI=1S/C27H43NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-23-27(29)25-21-18-19-22-26(25)28(24)2/h18-19,21-23H,3-17,20H2,1-2H3
InChIKeyOJPZKDLBDVZHJD-UHFFFAOYSA-N
MW397.65 g/mol
LogP7.95
Rot. Bonds16

About 2-heptadecyl-1-methylquinolin-4-one

2-heptadecyl-1-methylquinolin-4-one (PubChem CID 53316624) has the molecular formula C27H43NO and a molecular weight of 397.65 g/mol. Its IUPAC name is 2-heptadecyl-1-methylquinolin-4-one.

Molecular Properties

Compound Name2-heptadecyl-1-methylquinolin-4-one
PubChem CID53316624
Molecular FormulaC27H43NO
Molecular Weight397.65 g/mol
Exact Mass397.33
IUPAC Name2-heptadecyl-1-methylquinolin-4-one
SMILESCCCCCCCCCCCCCCCCCc1cc(=O)c2ccccc2n1C
InChIInChI=1S/C27H43NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-23-27(29)25-21-18-19-22-26(25)28(24)2/h18-19,21-23H,3-17,20H2,1-2H3
InChIKeyOJPZKDLBDVZHJD-UHFFFAOYSA-N
XLogP7.95
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.65
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-undecylquinolin-4-one
CID 5319811
1-methyl-2-[(E)-octadec-9-enyl]quinolin-4-one
CID 71589651
1-methyl-2-[(Z)-tetradec-3-enyl]quinolin-4-one
CID 50994736
1-methyl-2-[(Z)-tridec-3-enyl]quinolin-4-one
CID 53319329
2-ethyl-1-methylquinolin-4-one
CID 15733010
1-methyl-2-[(E)-6-oxoundec-7-enyl]quinolin-4-one
CID 72707182
1-methyl-2-[(E)-8-oxotridec-9-enyl]quinolin-4-one
CID 72707184
1-methyl-2-(2-phenylethyl)quinolin-4-one
CID 165177826
1-propyl-2-undec-3-ynylquinolin-4-one
CID 71598092
2-hexyl-1-(4-methylphenyl)sulfonylquinolin-4-one
CID 132575549
1-methyl-2-[(E)-undec-1-enyl]quinolin-4-one
CID 50994738
4-hydroxy-1-methyl-3-nonylquinolin-2-one
CID 54687613

Frequently Asked Questions

What is the IUPAC name of 2-heptadecyl-1-methylquinolin-4-one?
The IUPAC name of 2-heptadecyl-1-methylquinolin-4-one (CID 53316624) is 2-heptadecyl-1-methylquinolin-4-one.
What is the SMILES notation for 2-heptadecyl-1-methylquinolin-4-one?
The canonical SMILES for 2-heptadecyl-1-methylquinolin-4-one is CCCCCCCCCCCCCCCCCc1cc(=O)c2ccccc2n1C.
What is the InChIKey of 2-heptadecyl-1-methylquinolin-4-one?
The InChIKey is OJPZKDLBDVZHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-23-27(29)25-21-18-19-22-26(25)28(24)2/h18-19,21-23H,3-17,20H2,1-2H3.
What are the key properties of 2-heptadecyl-1-methylquinolin-4-one?
2-heptadecyl-1-methylquinolin-4-one has a molecular weight of 397.65 g/mol, XLogP of 7.95, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptadecyl-1-methylquinolin-4-one is sourced from PubChem (CID 53316624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).