1-(4-bromophenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one

C17H15BrO2 — CID 66704273

IUPAC1-(4-bromophenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one
SMILESCc1cc(C=CC(=O)c2ccc(Br)cc2)cc(C)c1O
InChIInChI=1S/C17H15BrO2/c1-11-9-13(10-12(2)17(11)20)3-8-16(19)14-4-6-15(18)7-5-14/h3-10,20H,1-2H3
InChIKeyKTNCXTLDIMCSPC-UHFFFAOYSA-N
MW331.21 g/mol
LogP4.67
Rot. Bonds3

About 1-(4-bromophenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one

1-(4-bromophenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one (PubChem CID 66704273) has the molecular formula C17H15BrO2 and a molecular weight of 331.21 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one
PubChem CID66704273
Molecular FormulaC17H15BrO2
Molecular Weight331.21 g/mol
Exact Mass330.03
IUPAC Name1-(4-bromophenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one
SMILESCc1cc(C=CC(=O)c2ccc(Br)cc2)cc(C)c1O
InChIInChI=1S/C17H15BrO2/c1-11-9-13(10-12(2)17(11)20)3-8-16(19)14-4-6-15(18)7-5-14/h3-10,20H,1-2H3
InChIKeyKTNCXTLDIMCSPC-UHFFFAOYSA-N
XLogP4.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)prop-2-en-1-one
CID 69053713
3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 3733090
2-[[4-[(E)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enoyl]benzoyl]amino]acetic acid
CID 170554760
(E)-3-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-1-(4-bromophenyl)prop-2-en-1-one;hydrochloride
CID 6519527
(E)-1-(4-hexoxyphenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 59733703
tert-butyl 2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]prop-2-enoate
CID 89166490
(E)-1-(4-bromophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 6244990
(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5357659
(E)-1-(4-bromophenyl)-3-(4-ethylphenyl)prop-2-en-1-one
CID 19541409
(E)-1-(4-bromophenyl)-3-(3-iodophenyl)prop-2-en-1-one
CID 6016259
(E)-1-(4-bromophenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 139071939
(E)-3-(3-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 6282407

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one?
The IUPAC name of 1-(4-bromophenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one (CID 66704273) is 1-(4-bromophenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-bromophenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one is Cc1cc(C=CC(=O)c2ccc(Br)cc2)cc(C)c1O.
What is the InChIKey of 1-(4-bromophenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one?
The InChIKey is KTNCXTLDIMCSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO2/c1-11-9-13(10-12(2)17(11)20)3-8-16(19)14-4-6-15(18)7-5-14/h3-10,20H,1-2H3.
What are the key properties of 1-(4-bromophenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one?
1-(4-bromophenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one has a molecular weight of 331.21 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one is sourced from PubChem (CID 66704273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).