(E)-4-[2-methyl-4-[(2-methylphenyl)methoxy]phenyl]but-3-en-2-one

C19H20O2 — CID 68674216

IUPAC(E)-4-[2-methyl-4-[(2-methylphenyl)methoxy]phenyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(OCc2ccccc2C)cc1C
InChIInChI=1S/C19H20O2/c1-14-6-4-5-7-18(14)13-21-19-11-10-17(15(2)12-19)9-8-16(3)20/h4-12H,13H2,1-3H3/b9-8+
InChIKeyVVGFLWSLNWGGQK-CMDGGOBGSA-N
MW280.37 g/mol
LogP4.48
Rot. Bonds5

About (E)-4-[2-methyl-4-[(2-methylphenyl)methoxy]phenyl]but-3-en-2-one

(E)-4-[2-methyl-4-[(2-methylphenyl)methoxy]phenyl]but-3-en-2-one (PubChem CID 68674216) has the molecular formula C19H20O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is (E)-4-[2-methyl-4-[(2-methylphenyl)methoxy]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[2-methyl-4-[(2-methylphenyl)methoxy]phenyl]but-3-en-2-one
PubChem CID68674216
Molecular FormulaC19H20O2
Molecular Weight280.37 g/mol
Exact Mass280.15
IUPAC Name(E)-4-[2-methyl-4-[(2-methylphenyl)methoxy]phenyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(OCc2ccccc2C)cc1C
InChIInChI=1S/C19H20O2/c1-14-6-4-5-7-18(14)13-21-19-11-10-17(15(2)12-19)9-8-16(3)20/h4-12H,13H2,1-3H3/b9-8+
InChIKeyVVGFLWSLNWGGQK-CMDGGOBGSA-N
XLogP4.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-4-[2-methyl-4-[(2-methylphenyl)methoxy]phenyl]but-3-en-2-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 (E)-4-[2-methyl-4-[(2-methylphenyl)methoxy]phenyl]but-3-en-2-one?
The IUPAC name of (E)-4-[2-methyl-4-[(2-methylphenyl)methoxy]phenyl]but-3-en-2-one (CID 68674216) is (E)-4-[2-methyl-4-[(2-methylphenyl)methoxy]phenyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[2-methyl-4-[(2-methylphenyl)methoxy]phenyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[2-methyl-4-[(2-methylphenyl)methoxy]phenyl]but-3-en-2-one is CC(=O)/C=C/c1ccc(OCc2ccccc2C)cc1C.
What is the InChIKey of (E)-4-[2-methyl-4-[(2-methylphenyl)methoxy]phenyl]but-3-en-2-one?
The InChIKey is VVGFLWSLNWGGQK-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H20O2/c1-14-6-4-5-7-18(14)13-21-19-11-10-17(15(2)12-19)9-8-16(3)20/h4-12H,13H2,1-3H3/b9-8+.
What are the key properties of (E)-4-[2-methyl-4-[(2-methylphenyl)methoxy]phenyl]but-3-en-2-one?
(E)-4-[2-methyl-4-[(2-methylphenyl)methoxy]phenyl]but-3-en-2-one has a molecular weight of 280.37 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-methyl-4-[(2-methylphenyl)methoxy]phenyl]but-3-en-2-one is sourced from PubChem (CID 68674216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).