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

C17H15BrO3 — CID 7947000

IUPAC(E)-1-(2-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)c2ccccc2Br)c1OC
InChIInChI=1S/C17H15BrO3/c1-20-16-9-5-6-12(17(16)21-2)10-11-15(19)13-7-3-4-8-14(13)18/h3-11H,1-2H3/b11-10+
InChIKeyXUYYETJJJSHWHM-ZHACJKMWSA-N
MW347.21 g/mol
LogP4.36
Rot. Bonds5

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

(E)-1-(2-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 7947000) has the molecular formula C17H15BrO3 and a molecular weight of 347.21 g/mol. Its IUPAC name is (E)-1-(2-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
PubChem CID7947000
Molecular FormulaC17H15BrO3
Molecular Weight347.21 g/mol
Exact Mass346.02
IUPAC Name(E)-1-(2-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)c2ccccc2Br)c1OC
InChIInChI=1S/C17H15BrO3/c1-20-16-9-5-6-12(17(16)21-2)10-11-15(19)13-7-3-4-8-14(13)18/h3-11H,1-2H3/b11-10+
InChIKeyXUYYETJJJSHWHM-ZHACJKMWSA-N
XLogP4.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(5-bromo-2-fluorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 75362881
2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one
CID 24824998
2-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one
CID 71966585
(E)-N-[(1R)-1-(2-bromophenyl)ethyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 9220137
3-(5-bromo-2,3-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 78163871
(E)-1-(2-aminophenyl)-3-(2-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 51058949
(E)-1-(2-hydroxyphenyl)-3-(3-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887381
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 19569236
3-(2,3-dimethoxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 70557139
(E)-1-(5-bromo-2,4-dihydroxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 6447965
(E)-3-(2,3-dimethoxyphenyl)-1-(4-ethylphenyl)prop-2-en-1-one
CID 9448295
(E)-1-(2-bromophenyl)-3-(2-trimethylsilylphenyl)prop-2-en-1-one
CID 153319984

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one (CID 7947000) is (E)-1-(2-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one is COc1cccc(/C=C/C(=O)c2ccccc2Br)c1OC.
What is the InChIKey of (E)-1-(2-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is XUYYETJJJSHWHM-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H15BrO3/c1-20-16-9-5-6-12(17(16)21-2)10-11-15(19)13-7-3-4-8-14(13)18/h3-11H,1-2H3/b11-10+.
What are the key properties of (E)-1-(2-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one?
(E)-1-(2-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 347.21 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 7947000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).