1-bromo-4-methyl-2-phenylbenzene;but-3-en-2-one;cumene

C26H29BrO — CID 177034851

IUPAC1-bromo-4-methyl-2-phenylbenzene;but-3-en-2-one;cumene
SMILESC=CC(C)=O.CC(C)c1ccccc1.Cc1ccc(Br)c(-c2ccccc2)c1
InChIInChI=1S/C13H11Br.C9H12.C4H6O/c1-10-7-8-13(14)12(9-10)11-5-3-2-4-6-11;1-8(2)9-6-4-3-5-7-9;1-3-4(2)5/h2-9H,1H3;3-8H,1-2H3;3H,1H2,2H3
InChIKeyGQMZKGRPZHCTHJ-UHFFFAOYSA-N
MW437.42 g/mol
LogP8.00
Rot. Bonds3

About 1-bromo-4-methyl-2-phenylbenzene;but-3-en-2-one;cumene

1-bromo-4-methyl-2-phenylbenzene;but-3-en-2-one;cumene (PubChem CID 177034851) has the molecular formula C26H29BrO and a molecular weight of 437.42 g/mol. Its IUPAC name is 1-bromo-4-methyl-2-phenylbenzene;but-3-en-2-one;cumene.

Molecular Properties

Compound Name1-bromo-4-methyl-2-phenylbenzene;but-3-en-2-one;cumene
PubChem CID177034851
Molecular FormulaC26H29BrO
Molecular Weight437.42 g/mol
Exact Mass436.14
IUPAC Name1-bromo-4-methyl-2-phenylbenzene;but-3-en-2-one;cumene
SMILESC=CC(C)=O.CC(C)c1ccccc1.Cc1ccc(Br)c(-c2ccccc2)c1
InChIInChI=1S/C13H11Br.C9H12.C4H6O/c1-10-7-8-13(14)12(9-10)11-5-3-2-4-6-11;1-8(2)9-6-4-3-5-7-9;1-3-4(2)5/h2-9H,1H3;3-8H,1-2H3;3H,1H2,2H3
InChIKeyGQMZKGRPZHCTHJ-UHFFFAOYSA-N
XLogP8.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.42
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-bromo-4-methyl-2-phenylbenzene;but-3-en-2-one;cumene 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-bromo-4-methyl-2-phenylbenzene;but-3-en-2-one;cumene?
The IUPAC name of 1-bromo-4-methyl-2-phenylbenzene;but-3-en-2-one;cumene (CID 177034851) is 1-bromo-4-methyl-2-phenylbenzene;but-3-en-2-one;cumene.
What is the SMILES notation for 1-bromo-4-methyl-2-phenylbenzene;but-3-en-2-one;cumene?
The canonical SMILES for 1-bromo-4-methyl-2-phenylbenzene;but-3-en-2-one;cumene is C=CC(C)=O.CC(C)c1ccccc1.Cc1ccc(Br)c(-c2ccccc2)c1.
What is the InChIKey of 1-bromo-4-methyl-2-phenylbenzene;but-3-en-2-one;cumene?
The InChIKey is GQMZKGRPZHCTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br.C9H12.C4H6O/c1-10-7-8-13(14)12(9-10)11-5-3-2-4-6-11;1-8(2)9-6-4-3-5-7-9;1-3-4(2)5/h2-9H,1H3;3-8H,1-2H3;3H,1H2,2H3.
What are the key properties of 1-bromo-4-methyl-2-phenylbenzene;but-3-en-2-one;cumene?
1-bromo-4-methyl-2-phenylbenzene;but-3-en-2-one;cumene has a molecular weight of 437.42 g/mol, XLogP of 8.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methyl-2-phenylbenzene;but-3-en-2-one;cumene is sourced from PubChem (CID 177034851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).