3-(6-bromo-4-phenyl-2-propan-2-ylquinolin-3-yl)-3-ethylheptan-4-one

C27H32BrNO — CID 69367454

IUPAC3-(6-bromo-4-phenyl-2-propan-2-ylquinolin-3-yl)-3-ethylheptan-4-one
SMILESCCCC(=O)C(CC)(CC)c1c(C(C)C)nc2ccc(Br)cc2c1-c1ccccc1
InChIInChI=1S/C27H32BrNO/c1-6-12-23(30)27(7-2,8-3)25-24(19-13-10-9-11-14-19)21-17-20(28)15-16-22(21)29-26(25)18(4)5/h9-11,13-18H,6-8,12H2,1-5H3
InChIKeyAAIAARWMTFGBAH-UHFFFAOYSA-N
MW466.46 g/mol
LogP8.21
Rot. Bonds8

About 3-(6-bromo-4-phenyl-2-propan-2-ylquinolin-3-yl)-3-ethylheptan-4-one

3-(6-bromo-4-phenyl-2-propan-2-ylquinolin-3-yl)-3-ethylheptan-4-one (PubChem CID 69367454) has the molecular formula C27H32BrNO and a molecular weight of 466.46 g/mol. Its IUPAC name is 3-(6-bromo-4-phenyl-2-propan-2-ylquinolin-3-yl)-3-ethylheptan-4-one.

Molecular Properties

Compound Name3-(6-bromo-4-phenyl-2-propan-2-ylquinolin-3-yl)-3-ethylheptan-4-one
PubChem CID69367454
Molecular FormulaC27H32BrNO
Molecular Weight466.46 g/mol
Exact Mass465.17
IUPAC Name3-(6-bromo-4-phenyl-2-propan-2-ylquinolin-3-yl)-3-ethylheptan-4-one
SMILESCCCC(=O)C(CC)(CC)c1c(C(C)C)nc2ccc(Br)cc2c1-c1ccccc1
InChIInChI=1S/C27H32BrNO/c1-6-12-23(30)27(7-2,8-3)25-24(19-13-10-9-11-14-19)21-17-20(28)15-16-22(21)29-26(25)18(4)5/h9-11,13-18H,6-8,12H2,1-5H3
InChIKeyAAIAARWMTFGBAH-UHFFFAOYSA-N
XLogP8.21
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.46
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(6-bromo-4-phenyl-2-propan-2-ylquinolin-3-yl)-3-ethylheptan-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

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-4-phenyl-2-propan-2-ylquinolin-3-yl)-3-ethylheptan-4-one?
The IUPAC name of 3-(6-bromo-4-phenyl-2-propan-2-ylquinolin-3-yl)-3-ethylheptan-4-one (CID 69367454) is 3-(6-bromo-4-phenyl-2-propan-2-ylquinolin-3-yl)-3-ethylheptan-4-one.
What is the SMILES notation for 3-(6-bromo-4-phenyl-2-propan-2-ylquinolin-3-yl)-3-ethylheptan-4-one?
The canonical SMILES for 3-(6-bromo-4-phenyl-2-propan-2-ylquinolin-3-yl)-3-ethylheptan-4-one is CCCC(=O)C(CC)(CC)c1c(C(C)C)nc2ccc(Br)cc2c1-c1ccccc1.
What is the InChIKey of 3-(6-bromo-4-phenyl-2-propan-2-ylquinolin-3-yl)-3-ethylheptan-4-one?
The InChIKey is AAIAARWMTFGBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrNO/c1-6-12-23(30)27(7-2,8-3)25-24(19-13-10-9-11-14-19)21-17-20(28)15-16-22(21)29-26(25)18(4)5/h9-11,13-18H,6-8,12H2,1-5H3.
What are the key properties of 3-(6-bromo-4-phenyl-2-propan-2-ylquinolin-3-yl)-3-ethylheptan-4-one?
3-(6-bromo-4-phenyl-2-propan-2-ylquinolin-3-yl)-3-ethylheptan-4-one has a molecular weight of 466.46 g/mol, XLogP of 8.21, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-4-phenyl-2-propan-2-ylquinolin-3-yl)-3-ethylheptan-4-one is sourced from PubChem (CID 69367454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).