1-hydroxy-1-(4-methylphenyl)-4-phenylbut-3-en-2-one

C17H16O2 — CID 4661079

IUPAC1-hydroxy-1-(4-methylphenyl)-4-phenylbut-3-en-2-one
SMILESCc1ccc(C(O)C(=O)C=Cc2ccccc2)cc1
InChIInChI=1S/C17H16O2/c1-13-7-10-15(11-8-13)17(19)16(18)12-9-14-5-3-2-4-6-14/h2-12,17,19H,1H3
InChIKeyLTYYAANSJPXMFC-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.31
Rot. Bonds4

About 1-hydroxy-1-(4-methylphenyl)-4-phenylbut-3-en-2-one

1-hydroxy-1-(4-methylphenyl)-4-phenylbut-3-en-2-one (PubChem CID 4661079) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-hydroxy-1-(4-methylphenyl)-4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name1-hydroxy-1-(4-methylphenyl)-4-phenylbut-3-en-2-one
PubChem CID4661079
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Name1-hydroxy-1-(4-methylphenyl)-4-phenylbut-3-en-2-one
SMILESCc1ccc(C(O)C(=O)C=Cc2ccccc2)cc1
InChIInChI=1S/C17H16O2/c1-13-7-10-15(11-8-13)17(19)16(18)12-9-14-5-3-2-4-6-14/h2-12,17,19H,1H3
InChIKeyLTYYAANSJPXMFC-UHFFFAOYSA-N
XLogP3.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methylphenyl)-4-[(4-methylphenyl)methyl]-1-phenylpent-1-en-3-one
CID 175806299
(1E,6E)-4-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione
CID 53349025
(1E,4E)-1-(4-methylphenyl)-5-phenylpenta-1,4-dien-3-one
CID 6175900
(E)-N-[(S)-(4-methylphenyl)-phenylmethyl]-3-phenylprop-2-enamide
CID 99947102
(E)-5-(4-methylphenyl)-1-phenylhex-1-en-3-one
CID 6073038
(E)-N-[(4-methylphenyl)-phenylmethyl]-3-phenylprop-2-enamide
CID 132760659
(E)-N-[(R)-(4-methylphenyl)-phenylmethyl]-3-phenylprop-2-enamide
CID 99947103
(E)-4-fluoro-1-phenylpent-1-en-3-one
CID 164677372
[(E)-1-(4-methylphenyl)-4-phenylbut-3-enyl] (E)-3-phenylprop-2-enoate
CID 145067041
(E)-2-benzoyl-1,5-diphenylpent-4-ene-1,3-dione
CID 175303406
2-benzoyl-1,5-diphenylpent-4-ene-1,3-dione
CID 164898898
(E)-2-[bis(ethylsulfanyl)methyl]-5-(4-methylphenyl)-1-phenylpent-4-ene-1,3-dione
CID 102511754

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-(4-methylphenyl)-4-phenylbut-3-en-2-one?
The IUPAC name of 1-hydroxy-1-(4-methylphenyl)-4-phenylbut-3-en-2-one (CID 4661079) is 1-hydroxy-1-(4-methylphenyl)-4-phenylbut-3-en-2-one.
What is the SMILES notation for 1-hydroxy-1-(4-methylphenyl)-4-phenylbut-3-en-2-one?
The canonical SMILES for 1-hydroxy-1-(4-methylphenyl)-4-phenylbut-3-en-2-one is Cc1ccc(C(O)C(=O)C=Cc2ccccc2)cc1.
What is the InChIKey of 1-hydroxy-1-(4-methylphenyl)-4-phenylbut-3-en-2-one?
The InChIKey is LTYYAANSJPXMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2/c1-13-7-10-15(11-8-13)17(19)16(18)12-9-14-5-3-2-4-6-14/h2-12,17,19H,1H3.
What are the key properties of 1-hydroxy-1-(4-methylphenyl)-4-phenylbut-3-en-2-one?
1-hydroxy-1-(4-methylphenyl)-4-phenylbut-3-en-2-one has a molecular weight of 252.31 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-(4-methylphenyl)-4-phenylbut-3-en-2-one is sourced from PubChem (CID 4661079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).