(1E)-4-methyl-1-phenyl-4-(2-phenylethyl)hexa-1,5-dien-3-one

C21H22O — CID 146161944

IUPAC(1E)-4-methyl-1-phenyl-4-(2-phenylethyl)hexa-1,5-dien-3-one
SMILESC=CC(C)(CCc1ccccc1)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C21H22O/c1-3-21(2,17-16-19-12-8-5-9-13-19)20(22)15-14-18-10-6-4-7-11-18/h3-15H,1,16-17H2,2H3/b15-14+
InChIKeyZUCRGVNPIYHIQR-CCEZHUSRSA-N
MW290.41 g/mol
LogP5.09
Rot. Bonds7

About (1E)-4-methyl-1-phenyl-4-(2-phenylethyl)hexa-1,5-dien-3-one

(1E)-4-methyl-1-phenyl-4-(2-phenylethyl)hexa-1,5-dien-3-one (PubChem CID 146161944) has the molecular formula C21H22O and a molecular weight of 290.41 g/mol. Its IUPAC name is (1E)-4-methyl-1-phenyl-4-(2-phenylethyl)hexa-1,5-dien-3-one.

Molecular Properties

Compound Name(1E)-4-methyl-1-phenyl-4-(2-phenylethyl)hexa-1,5-dien-3-one
PubChem CID146161944
Molecular FormulaC21H22O
Molecular Weight290.41 g/mol
Exact Mass290.17
IUPAC Name(1E)-4-methyl-1-phenyl-4-(2-phenylethyl)hexa-1,5-dien-3-one
SMILESC=CC(C)(CCc1ccccc1)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C21H22O/c1-3-21(2,17-16-19-12-8-5-9-13-19)20(22)15-14-18-10-6-4-7-11-18/h3-15H,1,16-17H2,2H3/b15-14+
InChIKeyZUCRGVNPIYHIQR-CCEZHUSRSA-N
XLogP5.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.41
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1E)-4-methyl-1-phenyl-4-(2-phenylethyl)hexa-1,5-dien-3-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

2-hydroxy-4-phenyl-2-(2-phenylethyl)but-3-enoic acid
CID 174606516
prop-2-enylsulfonyl 2-methyl-5-phenyl-2-(2-phenylethenyl)pentanoate
CID 174395522
(2S)-2-benzyl-2-methylbut-3-enoic acid
CID 93234010
benzyl (3S)-3-methyl-3-(2-phenylethyl)pent-4-enoate
CID 132522279
3-phenylpropanoic acid;(E)-3-phenylprop-2-enoic acid
CID 175391892
4-hydroxy-4-(2-phenylethyl)hex-5-en-3-one
CID 145233908
(E)-N-methyl-3-phenyl-N-(2-phenylethyl)prop-2-enamide
CID 11184674
(E)-2-ethenyl-2-methyl-4-phenylbut-3-enoic acid
CID 13110783
(E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-(2-phenylethylamino)ethyl]prop-2-enamide
CID 7024671
(Z)-3-phenyl-N-[2,2,2-trichloro-1-(2-phenylethylamino)ethyl]prop-2-enamide
CID 21177421
5-hydroxy-1,7-diphenylhepta-4,6-dien-3-one
CID 75115780
2-hydroxy-3-oxo-5-phenylpent-4-ene-2-sulfonic acid
CID 141200836

Frequently Asked Questions

What is the IUPAC name of (1E)-4-methyl-1-phenyl-4-(2-phenylethyl)hexa-1,5-dien-3-one?
The IUPAC name of (1E)-4-methyl-1-phenyl-4-(2-phenylethyl)hexa-1,5-dien-3-one (CID 146161944) is (1E)-4-methyl-1-phenyl-4-(2-phenylethyl)hexa-1,5-dien-3-one.
What is the SMILES notation for (1E)-4-methyl-1-phenyl-4-(2-phenylethyl)hexa-1,5-dien-3-one?
The canonical SMILES for (1E)-4-methyl-1-phenyl-4-(2-phenylethyl)hexa-1,5-dien-3-one is C=CC(C)(CCc1ccccc1)C(=O)/C=C/c1ccccc1.
What is the InChIKey of (1E)-4-methyl-1-phenyl-4-(2-phenylethyl)hexa-1,5-dien-3-one?
The InChIKey is ZUCRGVNPIYHIQR-CCEZHUSRSA-N. The full InChI is InChI=1S/C21H22O/c1-3-21(2,17-16-19-12-8-5-9-13-19)20(22)15-14-18-10-6-4-7-11-18/h3-15H,1,16-17H2,2H3/b15-14+.
What are the key properties of (1E)-4-methyl-1-phenyl-4-(2-phenylethyl)hexa-1,5-dien-3-one?
(1E)-4-methyl-1-phenyl-4-(2-phenylethyl)hexa-1,5-dien-3-one has a molecular weight of 290.41 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-4-methyl-1-phenyl-4-(2-phenylethyl)hexa-1,5-dien-3-one is sourced from PubChem (CID 146161944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).