(3R)-3-[2-(2-bromo-4-methoxyphenyl)ethyl]-4,4-dimethylcyclohexan-1-one

C17H23BrO2 — CID 146167128

IUPAC(3R)-3-[2-(2-bromo-4-methoxyphenyl)ethyl]-4,4-dimethylcyclohexan-1-one
SMILESCOc1ccc(CC[C@@H]2CC(=O)CCC2(C)C)c(Br)c1
InChIInChI=1S/C17H23BrO2/c1-17(2)9-8-14(19)10-13(17)6-4-12-5-7-15(20-3)11-16(12)18/h5,7,11,13H,4,6,8-10H2,1-3H3/t13-/m1/s1
InChIKeyHGSSMOSWFUWPBB-CYBMUJFWSA-N
MW339.27 g/mol
LogP4.79
Rot. Bonds4

About (3R)-3-[2-(2-bromo-4-methoxyphenyl)ethyl]-4,4-dimethylcyclohexan-1-one

(3R)-3-[2-(2-bromo-4-methoxyphenyl)ethyl]-4,4-dimethylcyclohexan-1-one (PubChem CID 146167128) has the molecular formula C17H23BrO2 and a molecular weight of 339.27 g/mol. Its IUPAC name is (3R)-3-[2-(2-bromo-4-methoxyphenyl)ethyl]-4,4-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name(3R)-3-[2-(2-bromo-4-methoxyphenyl)ethyl]-4,4-dimethylcyclohexan-1-one
PubChem CID146167128
Molecular FormulaC17H23BrO2
Molecular Weight339.27 g/mol
Exact Mass338.09
IUPAC Name(3R)-3-[2-(2-bromo-4-methoxyphenyl)ethyl]-4,4-dimethylcyclohexan-1-one
SMILESCOc1ccc(CC[C@@H]2CC(=O)CCC2(C)C)c(Br)c1
InChIInChI=1S/C17H23BrO2/c1-17(2)9-8-14(19)10-13(17)6-4-12-5-7-15(20-3)11-16(12)18/h5,7,11,13H,4,6,8-10H2,1-3H3/t13-/m1/s1
InChIKeyHGSSMOSWFUWPBB-CYBMUJFWSA-N
XLogP4.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-bromo-5-methoxyphenyl)methyl]-3-methylcyclopentan-1-one
CID 116538441
2-bromo-1-ethyl-4-methoxybenzene
CID 59138196
2-bromo-1-(2-chloroethyl)-4-methoxybenzene
CID 130534302
2-bromo-1-[(2,2-dimethyl-6-methylidenecyclohexyl)methyl]-4-methoxybenzene
CID 10358807
4-[(2-bromo-5-methoxyphenyl)methyl-methylamino]cyclohexan-1-one
CID 79120425
methyl 2-[(2-bromo-4-methoxyphenyl)methyl]-1-methyl-3-oxocyclohexane-1-carboxylate
CID 10044571
3-(2-bromo-4-methoxyphenyl)propan-1-amine
CID 82622371
cis-methyl (1R,2R)-2-[2-(2-bromo-5-methoxyphenyl)ethyl]-1-methyl-3-methylidenecyclohexane-1-carboxylate
CID 10786066
2-bromo-1-(chloromethyl)-4-methoxybenzene
CID 18624207
2-[2-(2,4-dimethoxyphenyl)ethyl]cyclohexane-1,3-dione
CID 165345675
trans-(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexan-1-one
CID 54519657
(5S)-5-[(2-bromo-4-methoxyphenyl)methyl]-1-methyl-3-methylidenepyrrolidin-2-one
CID 11551337

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(2-bromo-4-methoxyphenyl)ethyl]-4,4-dimethylcyclohexan-1-one?
The IUPAC name of (3R)-3-[2-(2-bromo-4-methoxyphenyl)ethyl]-4,4-dimethylcyclohexan-1-one (CID 146167128) is (3R)-3-[2-(2-bromo-4-methoxyphenyl)ethyl]-4,4-dimethylcyclohexan-1-one.
What is the SMILES notation for (3R)-3-[2-(2-bromo-4-methoxyphenyl)ethyl]-4,4-dimethylcyclohexan-1-one?
The canonical SMILES for (3R)-3-[2-(2-bromo-4-methoxyphenyl)ethyl]-4,4-dimethylcyclohexan-1-one is COc1ccc(CC[C@@H]2CC(=O)CCC2(C)C)c(Br)c1.
What is the InChIKey of (3R)-3-[2-(2-bromo-4-methoxyphenyl)ethyl]-4,4-dimethylcyclohexan-1-one?
The InChIKey is HGSSMOSWFUWPBB-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H23BrO2/c1-17(2)9-8-14(19)10-13(17)6-4-12-5-7-15(20-3)11-16(12)18/h5,7,11,13H,4,6,8-10H2,1-3H3/t13-/m1/s1.
What are the key properties of (3R)-3-[2-(2-bromo-4-methoxyphenyl)ethyl]-4,4-dimethylcyclohexan-1-one?
(3R)-3-[2-(2-bromo-4-methoxyphenyl)ethyl]-4,4-dimethylcyclohexan-1-one has a molecular weight of 339.27 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(2-bromo-4-methoxyphenyl)ethyl]-4,4-dimethylcyclohexan-1-one is sourced from PubChem (CID 146167128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).