(E)-1-(5-bromo-2,4-dihydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

C17H15BrO5 — CID 6447569

IUPAC(E)-1-(5-bromo-2,4-dihydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cc(Br)c(O)cc2O)cc1OC
InChIInChI=1S/C17H15BrO5/c1-22-16-6-4-10(7-17(16)23-2)3-5-13(19)11-8-12(18)15(21)9-14(11)20/h3-9,20-21H,1-2H3/b5-3+
InChIKeyWLFUUNZIHFWBHM-HWKANZROSA-N
MW379.21 g/mol
LogP3.77
Rot. Bonds5

About (E)-1-(5-bromo-2,4-dihydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

(E)-1-(5-bromo-2,4-dihydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 6447569) has the molecular formula C17H15BrO5 and a molecular weight of 379.21 g/mol. Its IUPAC name is (E)-1-(5-bromo-2,4-dihydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-bromo-2,4-dihydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
PubChem CID6447569
Molecular FormulaC17H15BrO5
Molecular Weight379.21 g/mol
Exact Mass378.01
IUPAC Name(E)-1-(5-bromo-2,4-dihydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cc(Br)c(O)cc2O)cc1OC
InChIInChI=1S/C17H15BrO5/c1-22-16-6-4-10(7-17(16)23-2)3-5-13(19)11-8-12(18)15(21)9-14(11)20/h3-9,20-21H,1-2H3/b5-3+
InChIKeyWLFUUNZIHFWBHM-HWKANZROSA-N
XLogP3.77
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.21
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-bromo-2,4-dihydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-bromo-2,4-dihydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (CID 6447569) is (E)-1-(5-bromo-2,4-dihydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-bromo-2,4-dihydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-bromo-2,4-dihydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cc(Br)c(O)cc2O)cc1OC.
What is the InChIKey of (E)-1-(5-bromo-2,4-dihydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is WLFUUNZIHFWBHM-HWKANZROSA-N. The full InChI is InChI=1S/C17H15BrO5/c1-22-16-6-4-10(7-17(16)23-2)3-5-13(19)11-8-12(18)15(21)9-14(11)20/h3-9,20-21H,1-2H3/b5-3+.
What are the key properties of (E)-1-(5-bromo-2,4-dihydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
(E)-1-(5-bromo-2,4-dihydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 379.21 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-bromo-2,4-dihydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 6447569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).