(E)-3-(3,4-dihydroxyphenyl)-2-phenylprop-2-enoic acid

C15H12O4 — CID 71131295

IUPAC(E)-3-(3,4-dihydroxyphenyl)-2-phenylprop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccc(O)c(O)c1)c1ccccc1
InChIInChI=1S/C15H12O4/c16-13-7-6-10(9-14(13)17)8-12(15(18)19)11-4-2-1-3-5-11/h1-9,16-17H,(H,18,19)/b12-8+
InChIKeyISOABNOLNKBSIH-XYOKQWHBSA-N
MW256.26 g/mol
LogP2.72
Rot. Bonds3

About (E)-3-(3,4-dihydroxyphenyl)-2-phenylprop-2-enoic acid

(E)-3-(3,4-dihydroxyphenyl)-2-phenylprop-2-enoic acid (PubChem CID 71131295) has the molecular formula C15H12O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)-2-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)-2-phenylprop-2-enoic acid
PubChem CID71131295
Molecular FormulaC15H12O4
Molecular Weight256.26 g/mol
Exact Mass256.07
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-2-phenylprop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccc(O)c(O)c1)c1ccccc1
InChIInChI=1S/C15H12O4/c16-13-7-6-10(9-14(13)17)8-12(15(18)19)11-4-2-1-3-5-11/h1-9,16-17H,(H,18,19)/b12-8+
InChIKeyISOABNOLNKBSIH-XYOKQWHBSA-N
XLogP2.72
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.72
H-Bond Donors ≤ 53
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-2-phenylprop-2-enoic acid?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-2-phenylprop-2-enoic acid (CID 71131295) is (E)-3-(3,4-dihydroxyphenyl)-2-phenylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)-2-phenylprop-2-enoic acid?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)-2-phenylprop-2-enoic acid is O=C(O)/C(=C/c1ccc(O)c(O)c1)c1ccccc1.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)-2-phenylprop-2-enoic acid?
The InChIKey is ISOABNOLNKBSIH-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H12O4/c16-13-7-6-10(9-14(13)17)8-12(15(18)19)11-4-2-1-3-5-11/h1-9,16-17H,(H,18,19)/b12-8+.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)-2-phenylprop-2-enoic acid?
(E)-3-(3,4-dihydroxyphenyl)-2-phenylprop-2-enoic acid has a molecular weight of 256.26 g/mol, XLogP of 2.72, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxyphenyl)-2-phenylprop-2-enoic acid is sourced from PubChem (CID 71131295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).