2-[(5-bromo-2-methoxyphenyl)methyl]-4-propan-2-ylcyclohexan-1-one

C17H23BrO2 — CID 63399847

IUPAC2-[(5-bromo-2-methoxyphenyl)methyl]-4-propan-2-ylcyclohexan-1-one
SMILESCOc1ccc(Br)cc1CC1CC(C(C)C)CCC1=O
InChIInChI=1S/C17H23BrO2/c1-11(2)12-4-6-16(19)13(8-12)9-14-10-15(18)5-7-17(14)20-3/h5,7,10-13H,4,6,8-9H2,1-3H3
InChIKeyPVVLHFSXCVSAIN-UHFFFAOYSA-N
MW339.27 g/mol
LogP4.64
Rot. Bonds4

About 2-[(5-bromo-2-methoxyphenyl)methyl]-4-propan-2-ylcyclohexan-1-one

2-[(5-bromo-2-methoxyphenyl)methyl]-4-propan-2-ylcyclohexan-1-one (PubChem CID 63399847) has the molecular formula C17H23BrO2 and a molecular weight of 339.27 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)methyl]-4-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyphenyl)methyl]-4-propan-2-ylcyclohexan-1-one
PubChem CID63399847
Molecular FormulaC17H23BrO2
Molecular Weight339.27 g/mol
Exact Mass338.09
IUPAC Name2-[(5-bromo-2-methoxyphenyl)methyl]-4-propan-2-ylcyclohexan-1-one
SMILESCOc1ccc(Br)cc1CC1CC(C(C)C)CCC1=O
InChIInChI=1S/C17H23BrO2/c1-11(2)12-4-6-16(19)13(8-12)9-14-10-15(18)5-7-17(14)20-3/h5,7,10-13H,4,6,8-9H2,1-3H3
InChIKeyPVVLHFSXCVSAIN-UHFFFAOYSA-N
XLogP4.64
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 ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(5-bromo-2-methoxyphenyl)methyl]oxan-4-one
CID 106468696
2-(5-bromo-2-methoxyphenyl)-1-(4-propan-2-ylcyclohexyl)ethanamine
CID 65423793
1-[(5-bromo-2-methoxyphenyl)methyl]-3-propan-2-ylcyclohexan-1-amine
CID 107450061
2-[(5-bromo-2-methoxyphenyl)methyl]cyclobutan-1-amine
CID 81014703
2-[(5-fluoro-2-methoxyphenyl)methyl]cyclohexan-1-one
CID 82083610
3-(5-bromo-2-methoxyphenyl)-1-cyclopropylpropan-1-amine
CID 63355272
4-bromo-2-(4-bromo-4-cyclopropylbutyl)-1-methoxybenzene
CID 64507200
4-bromo-2-[(2-bromocyclohexyl)methyl]-1-methoxybenzene
CID 63472769
N-[(5-bromo-2-methoxyphenyl)methyl]-1,1-dicyclopropylmethanamine
CID 43088568
4-[(5-bromo-2-methoxyphenyl)methyl]-N-methylcyclohexan-1-amine
CID 116926328
1-[(5-bromo-2-methoxyphenyl)methyl]-3-chlorocycloheptane
CID 64509087
propan-2-yl 2-(5-bromo-2-methoxyphenyl)acetate
CID 82550039

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methyl]-4-propan-2-ylcyclohexan-1-one?
The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methyl]-4-propan-2-ylcyclohexan-1-one (CID 63399847) is 2-[(5-bromo-2-methoxyphenyl)methyl]-4-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)methyl]-4-propan-2-ylcyclohexan-1-one?
The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)methyl]-4-propan-2-ylcyclohexan-1-one is COc1ccc(Br)cc1CC1CC(C(C)C)CCC1=O.
What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)methyl]-4-propan-2-ylcyclohexan-1-one?
The InChIKey is PVVLHFSXCVSAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO2/c1-11(2)12-4-6-16(19)13(8-12)9-14-10-15(18)5-7-17(14)20-3/h5,7,10-13H,4,6,8-9H2,1-3H3.
What are the key properties of 2-[(5-bromo-2-methoxyphenyl)methyl]-4-propan-2-ylcyclohexan-1-one?
2-[(5-bromo-2-methoxyphenyl)methyl]-4-propan-2-ylcyclohexan-1-one has a molecular weight of 339.27 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methoxyphenyl)methyl]-4-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 63399847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).