1-propyl-2-undec-3-ynylquinolin-4-one

C23H31NO — CID 71598092

IUPAC1-propyl-2-undec-3-ynylquinolin-4-one
SMILESCCCCCCCC#CCCc1cc(=O)c2ccccc2n1CCC
InChIInChI=1S/C23H31NO/c1-3-5-6-7-8-9-10-11-12-15-20-19-23(25)21-16-13-14-17-22(21)24(20)18-4-2/h13-14,16-17,19H,3-9,12,15,18H2,1-2H3
InChIKeyQNBCOGFVGMXNMJ-UHFFFAOYSA-N
MW337.51 g/mol
LogP5.71
Rot. Bonds9

About 1-propyl-2-undec-3-ynylquinolin-4-one

1-propyl-2-undec-3-ynylquinolin-4-one (PubChem CID 71598092) has the molecular formula C23H31NO and a molecular weight of 337.51 g/mol. Its IUPAC name is 1-propyl-2-undec-3-ynylquinolin-4-one.

Molecular Properties

Compound Name1-propyl-2-undec-3-ynylquinolin-4-one
PubChem CID71598092
Molecular FormulaC23H31NO
Molecular Weight337.51 g/mol
Exact Mass337.24
IUPAC Name1-propyl-2-undec-3-ynylquinolin-4-one
SMILESCCCCCCCC#CCCc1cc(=O)c2ccccc2n1CCC
InChIInChI=1S/C23H31NO/c1-3-5-6-7-8-9-10-11-12-15-20-19-23(25)21-16-13-14-17-22(21)24(20)18-4-2/h13-14,16-17,19H,3-9,12,15,18H2,1-2H3
InChIKeyQNBCOGFVGMXNMJ-UHFFFAOYSA-N
XLogP5.71
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.51
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-heptadecyl-1-methylquinolin-4-one
CID 53316624
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
9-docosylcarbazole
CID 10528568
9-hexadecylcarbazole
CID 4166588
5,12-dioctylquinolino[2,3-b]acridine-7,14-dione
CID 58900781
2-ethyl-1-methylquinolin-4-one
CID 15733010
benzene;9-octylcarbazole
CID 175067369
dec-3-ynylbenzene
CID 13130420
2-[(E)-dodec-1-enyl]-1-ethylquinolin-4-one
CID 53248820

Frequently Asked Questions

What is the IUPAC name of 1-propyl-2-undec-3-ynylquinolin-4-one?
The IUPAC name of 1-propyl-2-undec-3-ynylquinolin-4-one (CID 71598092) is 1-propyl-2-undec-3-ynylquinolin-4-one.
What is the SMILES notation for 1-propyl-2-undec-3-ynylquinolin-4-one?
The canonical SMILES for 1-propyl-2-undec-3-ynylquinolin-4-one is CCCCCCCC#CCCc1cc(=O)c2ccccc2n1CCC.
What is the InChIKey of 1-propyl-2-undec-3-ynylquinolin-4-one?
The InChIKey is QNBCOGFVGMXNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO/c1-3-5-6-7-8-9-10-11-12-15-20-19-23(25)21-16-13-14-17-22(21)24(20)18-4-2/h13-14,16-17,19H,3-9,12,15,18H2,1-2H3.
What are the key properties of 1-propyl-2-undec-3-ynylquinolin-4-one?
1-propyl-2-undec-3-ynylquinolin-4-one has a molecular weight of 337.51 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-2-undec-3-ynylquinolin-4-one is sourced from PubChem (CID 71598092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).