2-bromo-1-(3-cyclopentyloxy-4-methoxyphenyl)ethanone

C14H17BrO3 — CID 54438505

IUPAC2-bromo-1-(3-cyclopentyloxy-4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CBr)cc1OC1CCCC1
InChIInChI=1S/C14H17BrO3/c1-17-13-7-6-10(12(16)9-15)8-14(13)18-11-4-2-3-5-11/h6-8,11H,2-5,9H2,1H3
InChIKeyWMKVGHONISCRRI-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.59
Rot. Bonds5

About 2-bromo-1-(3-cyclopentyloxy-4-methoxyphenyl)ethanone

2-bromo-1-(3-cyclopentyloxy-4-methoxyphenyl)ethanone (PubChem CID 54438505) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is 2-bromo-1-(3-cyclopentyloxy-4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(3-cyclopentyloxy-4-methoxyphenyl)ethanone
PubChem CID54438505
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Name2-bromo-1-(3-cyclopentyloxy-4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CBr)cc1OC1CCCC1
InChIInChI=1S/C14H17BrO3/c1-17-13-7-6-10(12(16)9-15)8-14(13)18-11-4-2-3-5-11/h6-8,11H,2-5,9H2,1H3
InChIKeyWMKVGHONISCRRI-UHFFFAOYSA-N
XLogP3.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-(3-cyclopentyloxy-4-methoxyphenyl)ethanone
CID 117376031
1-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylbutan-1-one
CID 19892499
ethane;methyl 4-cyclopentyloxy-3-methoxybenzoate
CID 144796199
benzamide;3-cyclopentyloxy-4-methoxybenzamide
CID 18691056
2-[butan-2-yl-(3-cyclopentyloxy-4-methoxybenzoyl)amino]acetic acid
CID 120529887
2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)ethanone
CID 82102039
2-(4-cyclopentyloxy-3-methoxyphenyl)-2-oxoacetic acid
CID 117414713
2-bromo-1-(4-methoxy-3-propoxyphenyl)ethanone
CID 54341335
(NZ)-N-[2-chloro-1-(3-cyclopentyloxy-4-methoxyphenyl)ethylidene]hydroxylamine
CID 87638358
[1-(3-cyclopentyloxy-4-methoxyphenyl)ethenylamino] methyl carbonate
CID 57237577
(3-cyclopentyloxy-4-methoxyphenyl)-pyridin-2-ylmethanone
CID 54358933
2-bromo-1-(4-methoxy-3-methylphenyl)ethanone
CID 13440066

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-cyclopentyloxy-4-methoxyphenyl)ethanone?
The IUPAC name of 2-bromo-1-(3-cyclopentyloxy-4-methoxyphenyl)ethanone (CID 54438505) is 2-bromo-1-(3-cyclopentyloxy-4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(3-cyclopentyloxy-4-methoxyphenyl)ethanone?
The canonical SMILES for 2-bromo-1-(3-cyclopentyloxy-4-methoxyphenyl)ethanone is COc1ccc(C(=O)CBr)cc1OC1CCCC1.
What is the InChIKey of 2-bromo-1-(3-cyclopentyloxy-4-methoxyphenyl)ethanone?
The InChIKey is WMKVGHONISCRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-17-13-7-6-10(12(16)9-15)8-14(13)18-11-4-2-3-5-11/h6-8,11H,2-5,9H2,1H3.
What are the key properties of 2-bromo-1-(3-cyclopentyloxy-4-methoxyphenyl)ethanone?
2-bromo-1-(3-cyclopentyloxy-4-methoxyphenyl)ethanone has a molecular weight of 313.19 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-cyclopentyloxy-4-methoxyphenyl)ethanone is sourced from PubChem (CID 54438505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).