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

C15H12O4 — CID 6474895

IUPAC(E)-3-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)cc1
InChIInChI=1S/C15H12O4/c16-12-5-3-11(4-6-12)13(17)7-1-10-2-8-14(18)15(19)9-10/h1-9,16,18-19H/b7-1+
InChIKeyUPERCWWUZZKHCL-LREOWRDNSA-N
MW256.26 g/mol
LogP2.70
Rot. Bonds3

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

(E)-3-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 6474895) has the molecular formula C15H12O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID6474895
Molecular FormulaC15H12O4
Molecular Weight256.26 g/mol
Exact Mass256.07
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)cc1
InChIInChI=1S/C15H12O4/c16-12-5-3-11(4-6-12)13(17)7-1-10-2-8-14(18)15(19)9-10/h1-9,16,18-19H/b7-1+
InChIKeyUPERCWWUZZKHCL-LREOWRDNSA-N
XLogP2.70
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one (CID 6474895) is (E)-3-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)cc1.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is UPERCWWUZZKHCL-LREOWRDNSA-N. The full InChI is InChI=1S/C15H12O4/c16-12-5-3-11(4-6-12)13(17)7-1-10-2-8-14(18)15(19)9-10/h1-9,16,18-19H/b7-1+.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one?
(E)-3-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 256.26 g/mol, XLogP of 2.70, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 6474895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).