(3-bromo-4-methoxyphenyl)-(2-ethylcyclohexyl)methanone

C16H21BrO2 — CID 114973801

IUPAC(3-bromo-4-methoxyphenyl)-(2-ethylcyclohexyl)methanone
SMILESCCC1CCCCC1C(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C16H21BrO2/c1-3-11-6-4-5-7-13(11)16(18)12-8-9-15(19-2)14(17)10-12/h8-11,13H,3-7H2,1-2H3
InChIKeyBZERLLNMAPPSFM-UHFFFAOYSA-N
MW325.25 g/mol
LogP4.86
Rot. Bonds4

About (3-bromo-4-methoxyphenyl)-(2-ethylcyclohexyl)methanone

(3-bromo-4-methoxyphenyl)-(2-ethylcyclohexyl)methanone (PubChem CID 114973801) has the molecular formula C16H21BrO2 and a molecular weight of 325.25 g/mol. Its IUPAC name is (3-bromo-4-methoxyphenyl)-(2-ethylcyclohexyl)methanone.

Molecular Properties

Compound Name(3-bromo-4-methoxyphenyl)-(2-ethylcyclohexyl)methanone
PubChem CID114973801
Molecular FormulaC16H21BrO2
Molecular Weight325.25 g/mol
Exact Mass324.07
IUPAC Name(3-bromo-4-methoxyphenyl)-(2-ethylcyclohexyl)methanone
SMILESCCC1CCCCC1C(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C16H21BrO2/c1-3-11-6-4-5-7-13(11)16(18)12-8-9-15(19-2)14(17)10-12/h8-11,13H,3-7H2,1-2H3
InChIKeyBZERLLNMAPPSFM-UHFFFAOYSA-N
XLogP4.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-ethylcyclohexyl)-(3-methoxy-4-methylphenyl)methanone
CID 114973789
(3-bromo-4-chlorophenyl)-(2-ethylcyclohexyl)methanone
CID 115565963
2-(3-bromo-4-methoxybenzoyl)-4-ethylcyclopentane-1-carboxylic acid
CID 114512519
3-bromo-N-[(2-chlorocyclohexyl)methyl]-4-methoxybenzamide
CID 114301502
1-(2-aminocyclohexyl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 116580018
1-(3-bromo-4-methoxyphenyl)-2-(2-ethylazepan-1-yl)ethanone
CID 104690667
3-bromo-N-(3-ethyl-2-methylcyclopentyl)-4-methoxybenzamide
CID 64923164
2-(3-bromo-4-methoxyphenyl)-1-cyclohexylethanone
CID 54971754
(3-bromo-4-methoxyphenyl)-(4-propylazepan-1-yl)methanone
CID 62078417
1-(3-bromo-4-methoxyphenyl)-2-[cyclopentylmethyl(methyl)amino]ethanone
CID 63630548
1-(3-bromo-4-methoxybenzoyl)piperidine-3-carboxylic acid
CID 43241951
(3-bromo-4-methoxyphenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 93460391

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methoxyphenyl)-(2-ethylcyclohexyl)methanone?
The IUPAC name of (3-bromo-4-methoxyphenyl)-(2-ethylcyclohexyl)methanone (CID 114973801) is (3-bromo-4-methoxyphenyl)-(2-ethylcyclohexyl)methanone.
What is the SMILES notation for (3-bromo-4-methoxyphenyl)-(2-ethylcyclohexyl)methanone?
The canonical SMILES for (3-bromo-4-methoxyphenyl)-(2-ethylcyclohexyl)methanone is CCC1CCCCC1C(=O)c1ccc(OC)c(Br)c1.
What is the InChIKey of (3-bromo-4-methoxyphenyl)-(2-ethylcyclohexyl)methanone?
The InChIKey is BZERLLNMAPPSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO2/c1-3-11-6-4-5-7-13(11)16(18)12-8-9-15(19-2)14(17)10-12/h8-11,13H,3-7H2,1-2H3.
What are the key properties of (3-bromo-4-methoxyphenyl)-(2-ethylcyclohexyl)methanone?
(3-bromo-4-methoxyphenyl)-(2-ethylcyclohexyl)methanone has a molecular weight of 325.25 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methoxyphenyl)-(2-ethylcyclohexyl)methanone is sourced from PubChem (CID 114973801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).