3-(3-bromo-4-propoxybenzoyl)cyclopentane-1-carboxylic acid

C16H19BrO4 — CID 103551813

IUPAC3-(3-bromo-4-propoxybenzoyl)cyclopentane-1-carboxylic acid
SMILESCCCOc1ccc(C(=O)C2CCC(C(=O)O)C2)cc1Br
InChIInChI=1S/C16H19BrO4/c1-2-7-21-14-6-5-11(9-13(14)17)15(18)10-3-4-12(8-10)16(19)20/h5-6,9-10,12H,2-4,7-8H2,1H3,(H,19,20)
InChIKeyNKHGUKVHNSISSV-UHFFFAOYSA-N
MW355.23 g/mol
LogP3.92
Rot. Bonds6

About 3-(3-bromo-4-propoxybenzoyl)cyclopentane-1-carboxylic acid

3-(3-bromo-4-propoxybenzoyl)cyclopentane-1-carboxylic acid (PubChem CID 103551813) has the molecular formula C16H19BrO4 and a molecular weight of 355.23 g/mol. Its IUPAC name is 3-(3-bromo-4-propoxybenzoyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-bromo-4-propoxybenzoyl)cyclopentane-1-carboxylic acid
PubChem CID103551813
Molecular FormulaC16H19BrO4
Molecular Weight355.23 g/mol
Exact Mass354.05
IUPAC Name3-(3-bromo-4-propoxybenzoyl)cyclopentane-1-carboxylic acid
SMILESCCCOc1ccc(C(=O)C2CCC(C(=O)O)C2)cc1Br
InChIInChI=1S/C16H19BrO4/c1-2-7-21-14-6-5-11(9-13(14)17)15(18)10-3-4-12(8-10)16(19)20/h5-6,9-10,12H,2-4,7-8H2,1H3,(H,19,20)
InChIKeyNKHGUKVHNSISSV-UHFFFAOYSA-N
XLogP3.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3-bromo-4-propoxybenzoyl)cyclopentane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-bicyclo[4.1.0]heptanyl-(3-bromo-4-propoxyphenyl)methanone
CID 104657025
3-bromo-N-cyclohexyl-4-propoxybenzamide
CID 17342733
cyclohexyl-(3,4-dipropoxyphenyl)methanone
CID 82550226
(4-bromo-3-chlorophenyl)-(3-bromo-4-propoxyphenyl)methanone
CID 104657090
3-bromo-4-(3-bromo-4-propoxyphenyl)-4-oxobutanoic acid
CID 113438044
4-(3-bromo-4-propoxybenzoyl)oxybenzoic acid
CID 54854236
3-[(3-bromo-4-methoxybenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63044376
(3-bromo-4-propoxyphenyl)-(3,5-dichlorophenyl)methanone
CID 104656961
(3-bromo-4-propoxyphenyl)-(3,5-difluorophenyl)methanone
CID 104656996
1-(3-bromo-4-propoxyphenyl)nonan-1-one
CID 104657071
3-[(4-propoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 66032521
cis-(1S,3R)-3-[(5-chloro-2-propoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120676512

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-propoxybenzoyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-(3-bromo-4-propoxybenzoyl)cyclopentane-1-carboxylic acid (CID 103551813) is 3-(3-bromo-4-propoxybenzoyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-(3-bromo-4-propoxybenzoyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-(3-bromo-4-propoxybenzoyl)cyclopentane-1-carboxylic acid is CCCOc1ccc(C(=O)C2CCC(C(=O)O)C2)cc1Br.
What is the InChIKey of 3-(3-bromo-4-propoxybenzoyl)cyclopentane-1-carboxylic acid?
The InChIKey is NKHGUKVHNSISSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO4/c1-2-7-21-14-6-5-11(9-13(14)17)15(18)10-3-4-12(8-10)16(19)20/h5-6,9-10,12H,2-4,7-8H2,1H3,(H,19,20).
What are the key properties of 3-(3-bromo-4-propoxybenzoyl)cyclopentane-1-carboxylic acid?
3-(3-bromo-4-propoxybenzoyl)cyclopentane-1-carboxylic acid has a molecular weight of 355.23 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-propoxybenzoyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 103551813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).