1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)hexan-1-one

C24H31NO — CID 3089554

IUPAC1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)hexan-1-one
SMILESCCCCCC(=O)N1c2ccccc2C(C)(c2ccccc2)CC1(C)C
InChIInChI=1S/C24H31NO/c1-5-6-8-17-22(26)25-21-16-12-11-15-20(21)24(4,18-23(25,2)3)19-13-9-7-10-14-19/h7,9-16H,5-6,8,17-18H2,1-4H3
InChIKeyMQTRKKIUKMCBAR-UHFFFAOYSA-N
MW349.52 g/mol
LogP6.09
Rot. Bonds5

About 1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)hexan-1-one

1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)hexan-1-one (PubChem CID 3089554) has the molecular formula C24H31NO and a molecular weight of 349.52 g/mol. Its IUPAC name is 1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)hexan-1-one.

Molecular Properties

Compound Name1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)hexan-1-one
PubChem CID3089554
Molecular FormulaC24H31NO
Molecular Weight349.52 g/mol
Exact Mass349.24
IUPAC Name1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)hexan-1-one
SMILESCCCCCC(=O)N1c2ccccc2C(C)(c2ccccc2)CC1(C)C
InChIInChI=1S/C24H31NO/c1-5-6-8-17-22(26)25-21-16-12-11-15-20(21)24(4,18-23(25,2)3)19-13-9-7-10-14-19/h7,9-16H,5-6,8,17-18H2,1-4H3
InChIKeyMQTRKKIUKMCBAR-UHFFFAOYSA-N
XLogP6.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.52
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)hexan-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)hexan-1-one?
The IUPAC name of 1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)hexan-1-one (CID 3089554) is 1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)hexan-1-one.
What is the SMILES notation for 1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)hexan-1-one?
The canonical SMILES for 1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)hexan-1-one is CCCCCC(=O)N1c2ccccc2C(C)(c2ccccc2)CC1(C)C.
What is the InChIKey of 1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)hexan-1-one?
The InChIKey is MQTRKKIUKMCBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO/c1-5-6-8-17-22(26)25-21-16-12-11-15-20(21)24(4,18-23(25,2)3)19-13-9-7-10-14-19/h7,9-16H,5-6,8,17-18H2,1-4H3.
What are the key properties of 1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)hexan-1-one?
1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)hexan-1-one has a molecular weight of 349.52 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)hexan-1-one is sourced from PubChem (CID 3089554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).