(E)-3-(4-bromophenyl)-4-hydroxy-4-(1-methylcyclohexyl)but-3-en-2-one

C17H21BrO2 — CID 70308545

IUPAC(E)-3-(4-bromophenyl)-4-hydroxy-4-(1-methylcyclohexyl)but-3-en-2-one
SMILESCC(=O)/C(=C(/O)C1(C)CCCCC1)c1ccc(Br)cc1
InChIInChI=1S/C17H21BrO2/c1-12(19)15(13-6-8-14(18)9-7-13)16(20)17(2)10-4-3-5-11-17/h6-9,20H,3-5,10-11H2,1-2H3/b16-15-
InChIKeyJPQCPENAFRAEIP-NXVVXOECSA-N
MW337.26 g/mol
LogP5.28
Rot. Bonds3

About (E)-3-(4-bromophenyl)-4-hydroxy-4-(1-methylcyclohexyl)but-3-en-2-one

(E)-3-(4-bromophenyl)-4-hydroxy-4-(1-methylcyclohexyl)but-3-en-2-one (PubChem CID 70308545) has the molecular formula C17H21BrO2 and a molecular weight of 337.26 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-4-hydroxy-4-(1-methylcyclohexyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-4-hydroxy-4-(1-methylcyclohexyl)but-3-en-2-one
PubChem CID70308545
Molecular FormulaC17H21BrO2
Molecular Weight337.26 g/mol
Exact Mass336.07
IUPAC Name(E)-3-(4-bromophenyl)-4-hydroxy-4-(1-methylcyclohexyl)but-3-en-2-one
SMILESCC(=O)/C(=C(/O)C1(C)CCCCC1)c1ccc(Br)cc1
InChIInChI=1S/C17H21BrO2/c1-12(19)15(13-6-8-14(18)9-7-13)16(20)17(2)10-4-3-5-11-17/h6-9,20H,3-5,10-11H2,1-2H3/b16-15-
InChIKeyJPQCPENAFRAEIP-NXVVXOECSA-N
XLogP5.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.26
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-bromo-2-chloro-5-methylphenyl)-4-hydroxy-4-(1-methylcyclohexyl)but-3-en-2-one
CID 70308040
N-[(4-bromophenyl)methyl]-N,1-dimethylcyclohexane-1-carboxamide
CID 104985630
benzene;1-(4-bromophenyl)ethanone
CID 174710467
N-(4-bromophenyl)sulfonyl-1-methylcyclopentane-1-carboxamide
CID 13027906
1-(4-bromo-2-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 117498389
N-(5-bromo-2-methylphenyl)-1-methylcyclohexane-1-carboxamide
CID 106827400
(Z)-4-(4-bromophenyl)pent-3-en-2-one
CID 23336317
4-bromobenzoic acid;copper
CID 67824318
(1-methylcyclohexyl)-[4-(trifluoromethyl)phenyl]methanone
CID 106829569
1-bromo-4-[(E)-3-(4-bromophenyl)but-2-en-2-yl]benzene;1-(4-bromophenyl)ethanone
CID 157172690
(3,5-difluorophenyl)-(1-methylcyclohexyl)methanone
CID 106829567
1-(4-bromophenyl)cyclohexane-1-carboxamide
CID 47319711

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-4-hydroxy-4-(1-methylcyclohexyl)but-3-en-2-one?
The IUPAC name of (E)-3-(4-bromophenyl)-4-hydroxy-4-(1-methylcyclohexyl)but-3-en-2-one (CID 70308545) is (E)-3-(4-bromophenyl)-4-hydroxy-4-(1-methylcyclohexyl)but-3-en-2-one.
What is the SMILES notation for (E)-3-(4-bromophenyl)-4-hydroxy-4-(1-methylcyclohexyl)but-3-en-2-one?
The canonical SMILES for (E)-3-(4-bromophenyl)-4-hydroxy-4-(1-methylcyclohexyl)but-3-en-2-one is CC(=O)/C(=C(/O)C1(C)CCCCC1)c1ccc(Br)cc1.
What is the InChIKey of (E)-3-(4-bromophenyl)-4-hydroxy-4-(1-methylcyclohexyl)but-3-en-2-one?
The InChIKey is JPQCPENAFRAEIP-NXVVXOECSA-N. The full InChI is InChI=1S/C17H21BrO2/c1-12(19)15(13-6-8-14(18)9-7-13)16(20)17(2)10-4-3-5-11-17/h6-9,20H,3-5,10-11H2,1-2H3/b16-15-.
What are the key properties of (E)-3-(4-bromophenyl)-4-hydroxy-4-(1-methylcyclohexyl)but-3-en-2-one?
(E)-3-(4-bromophenyl)-4-hydroxy-4-(1-methylcyclohexyl)but-3-en-2-one has a molecular weight of 337.26 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-4-hydroxy-4-(1-methylcyclohexyl)but-3-en-2-one is sourced from PubChem (CID 70308545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).