2-heptyl-1-methyl-3-[(E)-2-phenylethenyl]quinolin-4-one

C25H29NO — CID 102053069

IUPAC2-heptyl-1-methyl-3-[(E)-2-phenylethenyl]quinolin-4-one
SMILESCCCCCCCc1c(/C=C/c2ccccc2)c(=O)c2ccccc2n1C
InChIInChI=1S/C25H29NO/c1-3-4-5-6-10-16-24-22(19-18-20-13-8-7-9-14-20)25(27)21-15-11-12-17-23(21)26(24)2/h7-9,11-15,17-19H,3-6,10,16H2,1-2H3/b19-18+
InChIKeyJMIAOJYTKNUCLS-VHEBQXMUSA-N
MW359.51 g/mol
LogP6.22
Rot. Bonds8

About 2-heptyl-1-methyl-3-[(E)-2-phenylethenyl]quinolin-4-one

2-heptyl-1-methyl-3-[(E)-2-phenylethenyl]quinolin-4-one (PubChem CID 102053069) has the molecular formula C25H29NO and a molecular weight of 359.51 g/mol. Its IUPAC name is 2-heptyl-1-methyl-3-[(E)-2-phenylethenyl]quinolin-4-one.

Molecular Properties

Compound Name2-heptyl-1-methyl-3-[(E)-2-phenylethenyl]quinolin-4-one
PubChem CID102053069
Molecular FormulaC25H29NO
Molecular Weight359.51 g/mol
Exact Mass359.22
IUPAC Name2-heptyl-1-methyl-3-[(E)-2-phenylethenyl]quinolin-4-one
SMILESCCCCCCCc1c(/C=C/c2ccccc2)c(=O)c2ccccc2n1C
InChIInChI=1S/C25H29NO/c1-3-4-5-6-10-16-24-22(19-18-20-13-8-7-9-14-20)25(27)21-15-11-12-17-23(21)26(24)2/h7-9,11-15,17-19H,3-6,10,16H2,1-2H3/b19-18+
InChIKeyJMIAOJYTKNUCLS-VHEBQXMUSA-N
XLogP6.22
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.51
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-heptyl-1-methyl-3-[(E)-2-phenylethenyl]quinolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-dimethyl-2-tridecylindole
CID 122371242
2-heptadecyl-1-methylquinolin-4-one
CID 53316624
1-methyl-2-undecylquinolin-4-one
CID 5319811
2-butyl-1-methylindole-3-carboxylic acid
CID 18505279
3-methyl-2-pentyl-1-phenylquinolin-4-one
CID 139115439
4-hexyl-N-[4-[(E)-2-[10-[(E)-2-phenylethenyl]anthracen-9-yl]ethenyl]phenyl]-N-[4-[(E)-2-phenylethenyl]phenyl]aniline
CID 59518329
1-nonyl-2-(2-phenylethenyl)benzene
CID 91593587
5,12-dioctylquinolino[2,3-b]acridine-7,14-dione
CID 58900781
4-hydroxy-1-methyl-3-nonylquinolin-2-one
CID 54687613
benzene;9-octylcarbazole
CID 175067369
5,11-didodecyl-3-[(E)-2-(5-dodecyl-11-methylindolo[3,2-b]carbazol-3-yl)ethenyl]indolo[3,2-b]carbazole
CID 90046031
1-methyl-2-[(E)-octadec-9-enyl]quinolin-4-one
CID 71589651

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-1-methyl-3-[(E)-2-phenylethenyl]quinolin-4-one?
The IUPAC name of 2-heptyl-1-methyl-3-[(E)-2-phenylethenyl]quinolin-4-one (CID 102053069) is 2-heptyl-1-methyl-3-[(E)-2-phenylethenyl]quinolin-4-one.
What is the SMILES notation for 2-heptyl-1-methyl-3-[(E)-2-phenylethenyl]quinolin-4-one?
The canonical SMILES for 2-heptyl-1-methyl-3-[(E)-2-phenylethenyl]quinolin-4-one is CCCCCCCc1c(/C=C/c2ccccc2)c(=O)c2ccccc2n1C.
What is the InChIKey of 2-heptyl-1-methyl-3-[(E)-2-phenylethenyl]quinolin-4-one?
The InChIKey is JMIAOJYTKNUCLS-VHEBQXMUSA-N. The full InChI is InChI=1S/C25H29NO/c1-3-4-5-6-10-16-24-22(19-18-20-13-8-7-9-14-20)25(27)21-15-11-12-17-23(21)26(24)2/h7-9,11-15,17-19H,3-6,10,16H2,1-2H3/b19-18+.
What are the key properties of 2-heptyl-1-methyl-3-[(E)-2-phenylethenyl]quinolin-4-one?
2-heptyl-1-methyl-3-[(E)-2-phenylethenyl]quinolin-4-one has a molecular weight of 359.51 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-1-methyl-3-[(E)-2-phenylethenyl]quinolin-4-one is sourced from PubChem (CID 102053069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).