2-(3-bromo-4-methoxybenzoyl)-4-ethylcyclopentane-1-carboxylic acid

C16H19BrO4 — CID 114512519

IUPAC2-(3-bromo-4-methoxybenzoyl)-4-ethylcyclopentane-1-carboxylic acid
SMILESCCC1CC(C(=O)O)C(C(=O)c2ccc(OC)c(Br)c2)C1
InChIInChI=1S/C16H19BrO4/c1-3-9-6-11(12(7-9)16(19)20)15(18)10-4-5-14(21-2)13(17)8-10/h4-5,8-9,11-12H,3,6-7H2,1-2H3,(H,19,20)
InChIKeyPDSXWKOZWPHAMO-UHFFFAOYSA-N
MW355.23 g/mol
LogP3.78
Rot. Bonds5

About 2-(3-bromo-4-methoxybenzoyl)-4-ethylcyclopentane-1-carboxylic acid

2-(3-bromo-4-methoxybenzoyl)-4-ethylcyclopentane-1-carboxylic acid (PubChem CID 114512519) has the molecular formula C16H19BrO4 and a molecular weight of 355.23 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxybenzoyl)-4-ethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromo-4-methoxybenzoyl)-4-ethylcyclopentane-1-carboxylic acid
PubChem CID114512519
Molecular FormulaC16H19BrO4
Molecular Weight355.23 g/mol
Exact Mass354.05
IUPAC Name2-(3-bromo-4-methoxybenzoyl)-4-ethylcyclopentane-1-carboxylic acid
SMILESCCC1CC(C(=O)O)C(C(=O)c2ccc(OC)c(Br)c2)C1
InChIInChI=1S/C16H19BrO4/c1-3-9-6-11(12(7-9)16(19)20)15(18)10-4-5-14(21-2)13(17)8-10/h4-5,8-9,11-12H,3,6-7H2,1-2H3,(H,19,20)
InChIKeyPDSXWKOZWPHAMO-UHFFFAOYSA-N
XLogP3.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromo-4-methoxyphenyl)-(2-ethylcyclohexyl)methanone
CID 114973801
2-(4-methoxy-3-propan-2-ylbenzoyl)cyclopropane-1-carboxylic acid
CID 116918505
4-ethyl-2-(4-propylbenzoyl)cyclopentane-1-carboxylic acid
CID 114512492
2-[(3-bromo-4-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid
CID 81008346
2-(4-ethoxy-3-methylbenzoyl)cyclopropane-1-carboxylic acid
CID 116918521
3-bromo-4-methoxy-N-(2-methylcyclopropyl)benzamide
CID 55210410
3-[(3-bromo-4-methoxybenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63044376
3-(3-bromo-4-propoxybenzoyl)cyclopentane-1-carboxylic acid
CID 103551813
1-(3-bromo-4-methoxyphenyl)-2-phenylethanone
CID 43339868
(3-bromo-4-methoxyphenyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 60660628
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849
3-bromo-N-(3-ethyl-2-methylcyclopentyl)-4-methoxybenzamide
CID 64923164

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxybenzoyl)-4-ethylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-(3-bromo-4-methoxybenzoyl)-4-ethylcyclopentane-1-carboxylic acid (CID 114512519) is 2-(3-bromo-4-methoxybenzoyl)-4-ethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-(3-bromo-4-methoxybenzoyl)-4-ethylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-(3-bromo-4-methoxybenzoyl)-4-ethylcyclopentane-1-carboxylic acid is CCC1CC(C(=O)O)C(C(=O)c2ccc(OC)c(Br)c2)C1.
What is the InChIKey of 2-(3-bromo-4-methoxybenzoyl)-4-ethylcyclopentane-1-carboxylic acid?
The InChIKey is PDSXWKOZWPHAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO4/c1-3-9-6-11(12(7-9)16(19)20)15(18)10-4-5-14(21-2)13(17)8-10/h4-5,8-9,11-12H,3,6-7H2,1-2H3,(H,19,20).
What are the key properties of 2-(3-bromo-4-methoxybenzoyl)-4-ethylcyclopentane-1-carboxylic acid?
2-(3-bromo-4-methoxybenzoyl)-4-ethylcyclopentane-1-carboxylic acid has a molecular weight of 355.23 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methoxybenzoyl)-4-ethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 114512519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).