(E)-3-(4-methylphenyl)-1-phenylprop-2-en-1-one

C16H14O — CID 5375849

IUPAC(E)-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)c2ccccc2)cc1
InChIInChI=1S/C16H14O/c1-13-7-9-14(10-8-13)11-12-16(17)15-5-3-2-4-6-15/h2-12H,1H3/b12-11+
InChIKeyXNLFHCPVTULKIV-VAWYXSNFSA-N
MW222.29 g/mol
LogP3.89
Rot. Bonds3

About (E)-3-(4-methylphenyl)-1-phenylprop-2-en-1-one

(E)-3-(4-methylphenyl)-1-phenylprop-2-en-1-one (PubChem CID 5375849) has the molecular formula C16H14O and a molecular weight of 222.29 g/mol. Its IUPAC name is (E)-3-(4-methylphenyl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
PubChem CID5375849
Molecular FormulaC16H14O
Molecular Weight222.29 g/mol
Exact Mass222.10
IUPAC Name(E)-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)c2ccccc2)cc1
InChIInChI=1S/C16H14O/c1-13-7-9-14(10-8-13)11-12-16(17)15-5-3-2-4-6-15/h2-12H,1H3/b12-11+
InChIKeyXNLFHCPVTULKIV-VAWYXSNFSA-N
XLogP3.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylphenyl)-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-(4-methylphenyl)-1-phenylprop-2-en-1-one (CID 5375849) is (E)-3-(4-methylphenyl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methylphenyl)-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methylphenyl)-1-phenylprop-2-en-1-one is Cc1ccc(/C=C/C(=O)c2ccccc2)cc1.
What is the InChIKey of (E)-3-(4-methylphenyl)-1-phenylprop-2-en-1-one?
The InChIKey is XNLFHCPVTULKIV-VAWYXSNFSA-N. The full InChI is InChI=1S/C16H14O/c1-13-7-9-14(10-8-13)11-12-16(17)15-5-3-2-4-6-15/h2-12H,1H3/b12-11+.
What are the key properties of (E)-3-(4-methylphenyl)-1-phenylprop-2-en-1-one?
(E)-3-(4-methylphenyl)-1-phenylprop-2-en-1-one has a molecular weight of 222.29 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylphenyl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 5375849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).