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

C21H16O3 — CID 171345883

IUPAC(E)-3-(3,4-dihydroxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(O)c(O)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H16O3/c22-19(12-6-15-7-13-20(23)21(24)14-15)18-10-8-17(9-11-18)16-4-2-1-3-5-16/h1-14,23-24H/b12-6+
InChIKeyURRBWTMXDNHFJG-WUXMJOGZSA-N
MW316.36 g/mol
LogP4.66
Rot. Bonds4

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

(E)-3-(3,4-dihydroxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one (PubChem CID 171345883) has the molecular formula C21H16O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
PubChem CID171345883
Molecular FormulaC21H16O3
Molecular Weight316.36 g/mol
Exact Mass316.11
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(O)c(O)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H16O3/c22-19(12-6-15-7-13-20(23)21(24)14-15)18-10-8-17(9-11-18)16-4-2-1-3-5-16/h1-14,23-24H/b12-6+
InChIKeyURRBWTMXDNHFJG-WUXMJOGZSA-N
XLogP4.66
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.66
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-phenylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one (CID 171345883) is (E)-3-(3,4-dihydroxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one?
The InChIKey is URRBWTMXDNHFJG-WUXMJOGZSA-N. The full InChI is InChI=1S/C21H16O3/c22-19(12-6-15-7-13-20(23)21(24)14-15)18-10-8-17(9-11-18)16-4-2-1-3-5-16/h1-14,23-24H/b12-6+.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one?
(E)-3-(3,4-dihydroxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one has a molecular weight of 316.36 g/mol, XLogP of 4.66, 4 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-phenylphenyl)prop-2-en-1-one is sourced from PubChem (CID 171345883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).