(E,3S)-3-(hydroxymethyl)-5-(4-methylphenyl)-1-phenylpent-4-en-1-one

C19H20O2 — CID 101476658

IUPAC(E,3S)-3-(hydroxymethyl)-5-(4-methylphenyl)-1-phenylpent-4-en-1-one
SMILESCc1ccc(/C=C/[C@@H](CO)CC(=O)c2ccccc2)cc1
InChIInChI=1S/C19H20O2/c1-15-7-9-16(10-8-15)11-12-17(14-20)13-19(21)18-5-3-2-4-6-18/h2-12,17,20H,13-14H2,1H3/b12-11+/t17-/m1/s1
InChIKeyRMDHNPAIULDOAP-FMQWLBJXSA-N
MW280.37 g/mol
LogP3.89
Rot. Bonds6

About (E,3S)-3-(hydroxymethyl)-5-(4-methylphenyl)-1-phenylpent-4-en-1-one

(E,3S)-3-(hydroxymethyl)-5-(4-methylphenyl)-1-phenylpent-4-en-1-one (PubChem CID 101476658) has the molecular formula C19H20O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is (E,3S)-3-(hydroxymethyl)-5-(4-methylphenyl)-1-phenylpent-4-en-1-one.

Molecular Properties

Compound Name(E,3S)-3-(hydroxymethyl)-5-(4-methylphenyl)-1-phenylpent-4-en-1-one
PubChem CID101476658
Molecular FormulaC19H20O2
Molecular Weight280.37 g/mol
Exact Mass280.15
IUPAC Name(E,3S)-3-(hydroxymethyl)-5-(4-methylphenyl)-1-phenylpent-4-en-1-one
SMILESCc1ccc(/C=C/[C@@H](CO)CC(=O)c2ccccc2)cc1
InChIInChI=1S/C19H20O2/c1-15-7-9-16(10-8-15)11-12-17(14-20)13-19(21)18-5-3-2-4-6-18/h2-12,17,20H,13-14H2,1H3/b12-11+/t17-/m1/s1
InChIKeyRMDHNPAIULDOAP-FMQWLBJXSA-N
XLogP3.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(E,3S)-5-(4-methylphenyl)-5-oxo-1-phenylpent-1-en-3-yl]propanedinitrile
CID 46868173
2-(4-methylphenyl)-N-(4-oxo-4-phenylbutan-2-yl)ethenesulfonamide
CID 71846487
(2S)-2-ethyl-4-phenylbut-3-en-1-ol
CID 71353215
(E)-1,5-diphenyl-3-(trifluoromethyl)pent-4-en-1-one
CID 102234820
2-[(E,3S)-1-(4-methoxyphenyl)-5-oxo-5-phenylpent-1-en-3-yl]propanedinitrile
CID 46868172
3-(4-methylphenyl)-1-phenylpentane-1,4-dione
CID 53348977
N-[(2R)-1-hydroxy-4-oxo-4-phenylbutan-2-yl]-4-methylbenzenesulfonamide
CID 102527600
3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136
(1E,4E)-1-(4-methylphenyl)-5-phenylpenta-1,4-dien-3-one
CID 6175900
2,6-dimethylheptan-4-one;3-methyl-1-phenylbutan-1-one
CID 174883238
[(E,2S)-2-benzoyloxy-3-phenacyl-5-phenylpent-4-enyl] benzoate
CID 102291207
(E)-2-ethyl-4-(4-methylphenyl)-N-phenylbut-3-enamide
CID 138965403

Frequently Asked Questions

What is the IUPAC name of (E,3S)-3-(hydroxymethyl)-5-(4-methylphenyl)-1-phenylpent-4-en-1-one?
The IUPAC name of (E,3S)-3-(hydroxymethyl)-5-(4-methylphenyl)-1-phenylpent-4-en-1-one (CID 101476658) is (E,3S)-3-(hydroxymethyl)-5-(4-methylphenyl)-1-phenylpent-4-en-1-one.
What is the SMILES notation for (E,3S)-3-(hydroxymethyl)-5-(4-methylphenyl)-1-phenylpent-4-en-1-one?
The canonical SMILES for (E,3S)-3-(hydroxymethyl)-5-(4-methylphenyl)-1-phenylpent-4-en-1-one is Cc1ccc(/C=C/[C@@H](CO)CC(=O)c2ccccc2)cc1.
What is the InChIKey of (E,3S)-3-(hydroxymethyl)-5-(4-methylphenyl)-1-phenylpent-4-en-1-one?
The InChIKey is RMDHNPAIULDOAP-FMQWLBJXSA-N. The full InChI is InChI=1S/C19H20O2/c1-15-7-9-16(10-8-15)11-12-17(14-20)13-19(21)18-5-3-2-4-6-18/h2-12,17,20H,13-14H2,1H3/b12-11+/t17-/m1/s1.
What are the key properties of (E,3S)-3-(hydroxymethyl)-5-(4-methylphenyl)-1-phenylpent-4-en-1-one?
(E,3S)-3-(hydroxymethyl)-5-(4-methylphenyl)-1-phenylpent-4-en-1-one has a molecular weight of 280.37 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-3-(hydroxymethyl)-5-(4-methylphenyl)-1-phenylpent-4-en-1-one is sourced from PubChem (CID 101476658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).