2-(5-bromo-2-methoxyphenyl)-1-(1-methoxy-3-methylcyclohexyl)ethanone

C17H23BrO3 — CID 116749707

IUPAC2-(5-bromo-2-methoxyphenyl)-1-(1-methoxy-3-methylcyclohexyl)ethanone
SMILESCOc1ccc(Br)cc1CC(=O)C1(OC)CCCC(C)C1
InChIInChI=1S/C17H23BrO3/c1-12-5-4-8-17(11-12,21-3)16(19)10-13-9-14(18)6-7-15(13)20-2/h6-7,9,12H,4-5,8,10-11H2,1-3H3
InChIKeyBPGNJMVSDUZDAE-UHFFFAOYSA-N
MW355.27 g/mol
LogP4.16
Rot. Bonds5

About 2-(5-bromo-2-methoxyphenyl)-1-(1-methoxy-3-methylcyclohexyl)ethanone

2-(5-bromo-2-methoxyphenyl)-1-(1-methoxy-3-methylcyclohexyl)ethanone (PubChem CID 116749707) has the molecular formula C17H23BrO3 and a molecular weight of 355.27 g/mol. Its IUPAC name is 2-(5-bromo-2-methoxyphenyl)-1-(1-methoxy-3-methylcyclohexyl)ethanone.

Molecular Properties

Compound Name2-(5-bromo-2-methoxyphenyl)-1-(1-methoxy-3-methylcyclohexyl)ethanone
PubChem CID116749707
Molecular FormulaC17H23BrO3
Molecular Weight355.27 g/mol
Exact Mass354.08
IUPAC Name2-(5-bromo-2-methoxyphenyl)-1-(1-methoxy-3-methylcyclohexyl)ethanone
SMILESCOc1ccc(Br)cc1CC(=O)C1(OC)CCCC(C)C1
InChIInChI=1S/C17H23BrO3/c1-12-5-4-8-17(11-12,21-3)16(19)10-13-9-14(18)6-7-15(13)20-2/h6-7,9,12H,4-5,8,10-11H2,1-3H3
InChIKeyBPGNJMVSDUZDAE-UHFFFAOYSA-N
XLogP4.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-amino-1-methylcyclopentyl)-2-(5-bromo-2-methoxyphenyl)ethanone
CID 116607388
[1-[(5-bromo-2-methoxyphenyl)methylamino]-3-methylcyclohexyl]methanol
CID 62551822
2-(5-bromo-2-methoxyphenyl)-1-[1-(dimethylamino)cyclopentyl]ethanone
CID 79067763
2-(5-chlorothiophen-2-yl)-1-(1-methoxy-3-methylcyclohexyl)ethanone
CID 116749729
trans-(1S,3R)-N-(3-chloro-4-methoxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100707553
2-(4-bromo-2-fluorophenyl)-1-(1-methoxycyclobutyl)ethanone
CID 116707049
2-(5-bromo-2-methoxyphenyl)-1-pyrrolidin-2-ylethanone
CID 116547520
2-(2-chloro-6-fluorophenyl)-1-(1-methoxy-3-methylcyclohexyl)ethanone
CID 116749639
2-(1,3-benzothiazol-2-yl)-1-(1-methoxy-3-methylcyclohexyl)ethanone
CID 116749606
2-(5-bromo-2-methoxyphenyl)-1-(2-propylpyrrolidin-2-yl)ethanone
CID 106976834
2-(5-bromo-2-methoxyphenyl)-1-piperidin-4-ylethanone
CID 116547696
N-[(5-bromo-2-methoxyphenyl)methyl]-N,2-dimethylcyclohexan-1-amine
CID 55192223

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methoxyphenyl)-1-(1-methoxy-3-methylcyclohexyl)ethanone?
The IUPAC name of 2-(5-bromo-2-methoxyphenyl)-1-(1-methoxy-3-methylcyclohexyl)ethanone (CID 116749707) is 2-(5-bromo-2-methoxyphenyl)-1-(1-methoxy-3-methylcyclohexyl)ethanone.
What is the SMILES notation for 2-(5-bromo-2-methoxyphenyl)-1-(1-methoxy-3-methylcyclohexyl)ethanone?
The canonical SMILES for 2-(5-bromo-2-methoxyphenyl)-1-(1-methoxy-3-methylcyclohexyl)ethanone is COc1ccc(Br)cc1CC(=O)C1(OC)CCCC(C)C1.
What is the InChIKey of 2-(5-bromo-2-methoxyphenyl)-1-(1-methoxy-3-methylcyclohexyl)ethanone?
The InChIKey is BPGNJMVSDUZDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO3/c1-12-5-4-8-17(11-12,21-3)16(19)10-13-9-14(18)6-7-15(13)20-2/h6-7,9,12H,4-5,8,10-11H2,1-3H3.
What are the key properties of 2-(5-bromo-2-methoxyphenyl)-1-(1-methoxy-3-methylcyclohexyl)ethanone?
2-(5-bromo-2-methoxyphenyl)-1-(1-methoxy-3-methylcyclohexyl)ethanone has a molecular weight of 355.27 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methoxyphenyl)-1-(1-methoxy-3-methylcyclohexyl)ethanone is sourced from PubChem (CID 116749707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).