(E)-3-(3,4-dihydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one

C16H14O3 — CID 14977358

IUPAC(E)-3-(3,4-dihydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C16H14O3/c1-11-2-6-13(7-3-11)14(17)8-4-12-5-9-15(18)16(19)10-12/h2-10,18-19H,1H3/b8-4+
InChIKeyXWTFLDJHWKPIDX-XBXARRHUSA-N
MW254.28 g/mol
LogP3.30
Rot. Bonds3

About (E)-3-(3,4-dihydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one

(E)-3-(3,4-dihydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one (PubChem CID 14977358) has the molecular formula C16H14O3 and a molecular weight of 254.28 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
PubChem CID14977358
Molecular FormulaC16H14O3
Molecular Weight254.28 g/mol
Exact Mass254.09
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C16H14O3/c1-11-2-6-13(7-3-11)14(17)8-4-12-5-9-15(18)16(19)10-12/h2-10,18-19H,1H3/b8-4+
InChIKeyXWTFLDJHWKPIDX-XBXARRHUSA-N
XLogP3.30
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one (CID 14977358) is (E)-3-(3,4-dihydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(C(=O)/C=C/c2ccc(O)c(O)c2)cc1.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is XWTFLDJHWKPIDX-XBXARRHUSA-N. The full InChI is InChI=1S/C16H14O3/c1-11-2-6-13(7-3-11)14(17)8-4-12-5-9-15(18)16(19)10-12/h2-10,18-19H,1H3/b8-4+.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one?
(E)-3-(3,4-dihydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 254.28 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 14977358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).