3-(5-bromo-2-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one

C17H15BrO2 — CID 2880937

IUPAC3-(5-bromo-2-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
SMILESCOc1ccc(Br)cc1C=CC(=O)c1ccc(C)cc1
InChIInChI=1S/C17H15BrO2/c1-12-3-5-13(6-4-12)16(19)9-7-14-11-15(18)8-10-17(14)20-2/h3-11H,1-2H3
InChIKeyCIPQRAQJVAKSBZ-UHFFFAOYSA-N
MW331.21 g/mol
LogP4.66
Rot. Bonds4

About 3-(5-bromo-2-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one

3-(5-bromo-2-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one (PubChem CID 2880937) has the molecular formula C17H15BrO2 and a molecular weight of 331.21 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(5-bromo-2-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
PubChem CID2880937
Molecular FormulaC17H15BrO2
Molecular Weight331.21 g/mol
Exact Mass330.03
IUPAC Name3-(5-bromo-2-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
SMILESCOc1ccc(Br)cc1C=CC(=O)c1ccc(C)cc1
InChIInChI=1S/C17H15BrO2/c1-12-3-5-13(6-4-12)16(19)9-7-14-11-15(18)8-10-17(14)20-2/h3-11H,1-2H3
InChIKeyCIPQRAQJVAKSBZ-UHFFFAOYSA-N
XLogP4.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-bromo-2-methoxyphenyl)-1-(4-chlorophenyl)prop-2-en-1-one
CID 5346121
(E)-3-(5-bromo-2-ethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one
CID 19541408
3-(4-bromo-2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 78574149
(E)-3-(5-bromo-2-methoxyphenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 8781214
1-(4-bromophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 84848600
3-(5-bromo-2-methoxyphenyl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 3616856
(E)-3-(5-bromo-2-methoxyphenyl)-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
CID 19540764
[(5-bromo-2-methoxyphenyl)methylideneamino] 4-methylbenzoate
CID 4071828
(E)-3-(4-methoxy-3-methylphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 24582564
N-[3-[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]phenyl]propanamide
CID 6284238
(E)-3-(2-hydroxy-3-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 44791583
4-[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 9187876

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of 3-(5-bromo-2-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one (CID 2880937) is 3-(5-bromo-2-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(5-bromo-2-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(5-bromo-2-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one is COc1ccc(Br)cc1C=CC(=O)c1ccc(C)cc1.
What is the InChIKey of 3-(5-bromo-2-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is CIPQRAQJVAKSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO2/c1-12-3-5-13(6-4-12)16(19)9-7-14-11-15(18)8-10-17(14)20-2/h3-11H,1-2H3.
What are the key properties of 3-(5-bromo-2-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one?
3-(5-bromo-2-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 331.21 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 2880937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).