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

C16H14O4 — CID 155537611

IUPAC(E)-3-(3-methylphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one
SMILESCc1cccc(/C=C/C(=O)c2ccc(O)c(O)c2O)c1
InChIInChI=1S/C16H14O4/c1-10-3-2-4-11(9-10)5-7-13(17)12-6-8-14(18)16(20)15(12)19/h2-9,18-20H,1H3/b7-5+
InChIKeyLFKMAOPCWSPZGY-FNORWQNLSA-N
MW270.28 g/mol
LogP3.01
Rot. Bonds3

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

(E)-3-(3-methylphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one (PubChem CID 155537611) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is (E)-3-(3-methylphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-methylphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one
PubChem CID155537611
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Name(E)-3-(3-methylphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one
SMILESCc1cccc(/C=C/C(=O)c2ccc(O)c(O)c2O)c1
InChIInChI=1S/C16H14O4/c1-10-3-2-4-11(9-10)5-7-13(17)12-6-8-14(18)16(20)15(12)19/h2-9,18-20H,1H3/b7-5+
InChIKeyLFKMAOPCWSPZGY-FNORWQNLSA-N
XLogP3.01
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 53.01
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-methylphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-methylphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one (CID 155537611) is (E)-3-(3-methylphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-methylphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-methylphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one is Cc1cccc(/C=C/C(=O)c2ccc(O)c(O)c2O)c1.
What is the InChIKey of (E)-3-(3-methylphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one?
The InChIKey is LFKMAOPCWSPZGY-FNORWQNLSA-N. The full InChI is InChI=1S/C16H14O4/c1-10-3-2-4-11(9-10)5-7-13(17)12-6-8-14(18)16(20)15(12)19/h2-9,18-20H,1H3/b7-5+.
What are the key properties of (E)-3-(3-methylphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one?
(E)-3-(3-methylphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one has a molecular weight of 270.28 g/mol, XLogP of 3.01, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methylphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 155537611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).