(E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one

C17H15BrO3 — CID 71734925

IUPAC(E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(Br)cc1/C=C/C(=O)c1ccccc1O
InChIInChI=1S/C17H15BrO3/c1-2-21-17-10-8-13(18)11-12(17)7-9-16(20)14-5-3-4-6-15(14)19/h3-11,19H,2H2,1H3/b9-7+
InChIKeyPKGSSNOCJIFKRY-VQHVLOKHSA-N
MW347.21 g/mol
LogP4.45
Rot. Bonds5

About (E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one

(E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one (PubChem CID 71734925) has the molecular formula C17H15BrO3 and a molecular weight of 347.21 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
PubChem CID71734925
Molecular FormulaC17H15BrO3
Molecular Weight347.21 g/mol
Exact Mass346.02
IUPAC Name(E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(Br)cc1/C=C/C(=O)c1ccccc1O
InChIInChI=1S/C17H15BrO3/c1-2-21-17-10-8-13(18)11-12(17)7-9-16(20)14-5-3-4-6-15(14)19/h3-11,19H,2H2,1H3/b9-7+
InChIKeyPKGSSNOCJIFKRY-VQHVLOKHSA-N
XLogP4.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-3-(5-bromo-2-ethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one (CID 71734925) is (E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one is CCOc1ccc(Br)cc1/C=C/C(=O)c1ccccc1O.
What is the InChIKey of (E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is PKGSSNOCJIFKRY-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H15BrO3/c1-2-21-17-10-8-13(18)11-12(17)7-9-16(20)14-5-3-4-6-15(14)19/h3-11,19H,2H2,1H3/b9-7+.
What are the key properties of (E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one?
(E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 347.21 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 71734925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).