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

C17H16O5 — CID 14977374

IUPAC(E)-3-(3,4-dihydroxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(O)c(O)c2)cc1OC
InChIInChI=1S/C17H16O5/c1-21-16-8-5-12(10-17(16)22-2)13(18)6-3-11-4-7-14(19)15(20)9-11/h3-10,19-20H,1-2H3/b6-3+
InChIKeyCBLQEXROOAZFPM-ZZXKWVIFSA-N
MW300.31 g/mol
LogP3.01
Rot. Bonds5

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

(E)-3-(3,4-dihydroxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 14977374) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
PubChem CID14977374
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(O)c(O)c2)cc1OC
InChIInChI=1S/C17H16O5/c1-21-16-8-5-12(10-17(16)22-2)13(18)6-3-11-4-7-14(19)15(20)9-11/h3-10,19-20H,1-2H3/b6-3+
InChIKeyCBLQEXROOAZFPM-ZZXKWVIFSA-N
XLogP3.01
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one (CID 14977374) is (E)-3-(3,4-dihydroxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccc(O)c(O)c2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is CBLQEXROOAZFPM-ZZXKWVIFSA-N. The full InChI is InChI=1S/C17H16O5/c1-21-16-8-5-12(10-17(16)22-2)13(18)6-3-11-4-7-14(19)15(20)9-11/h3-10,19-20H,1-2H3/b6-3+.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
(E)-3-(3,4-dihydroxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 300.31 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 14977374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).