2-(2,5-dibromobenzoyl)-4-ethylcyclopentane-1-carboxylic acid

C15H16Br2O3 — CID 114512487

IUPAC2-(2,5-dibromobenzoyl)-4-ethylcyclopentane-1-carboxylic acid
SMILESCCC1CC(C(=O)O)C(C(=O)c2cc(Br)ccc2Br)C1
InChIInChI=1S/C15H16Br2O3/c1-2-8-5-10(11(6-8)15(19)20)14(18)12-7-9(16)3-4-13(12)17/h3-4,7-8,10-11H,2,5-6H2,1H3,(H,19,20)
InChIKeyOMUAHUDAOSAMMG-UHFFFAOYSA-N
MW404.10 g/mol
LogP4.53
Rot. Bonds4

About 2-(2,5-dibromobenzoyl)-4-ethylcyclopentane-1-carboxylic acid

2-(2,5-dibromobenzoyl)-4-ethylcyclopentane-1-carboxylic acid (PubChem CID 114512487) has the molecular formula C15H16Br2O3 and a molecular weight of 404.10 g/mol. Its IUPAC name is 2-(2,5-dibromobenzoyl)-4-ethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2,5-dibromobenzoyl)-4-ethylcyclopentane-1-carboxylic acid
PubChem CID114512487
Molecular FormulaC15H16Br2O3
Molecular Weight404.10 g/mol
Exact Mass401.95
IUPAC Name2-(2,5-dibromobenzoyl)-4-ethylcyclopentane-1-carboxylic acid
SMILESCCC1CC(C(=O)O)C(C(=O)c2cc(Br)ccc2Br)C1
InChIInChI=1S/C15H16Br2O3/c1-2-8-5-10(11(6-8)15(19)20)14(18)12-7-9(16)3-4-13(12)17/h3-4,7-8,10-11H,2,5-6H2,1H3,(H,19,20)
InChIKeyOMUAHUDAOSAMMG-UHFFFAOYSA-N
XLogP4.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.10
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2,5-dibromophenyl)-(4-ethylcyclohexyl)methanone
CID 114975946
2-(3-bromo-4-methoxybenzoyl)-4-ethylcyclopentane-1-carboxylic acid
CID 114512519
2-[(5-bromo-2-pyridinyl)carbamoyl]-4-ethylcyclopentane-1-carboxylic acid
CID 114511914
2-[(4-bromo-3-fluorophenyl)carbamoyl]-4-ethylcyclopentane-1-carboxylic acid
CID 114511906
2-(2-bromobenzoyl)cyclopropane-1-carboxylic acid
CID 116918592
4-ethyl-2-(4-propylbenzoyl)cyclopentane-1-carboxylic acid
CID 114512492
2-[(4-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 81021387
2-(5-bromo-1H-indole-3-carbonyl)-4-methylcyclopentane-1-carboxylic acid
CID 114391844
3-cyclopropyl-1-(2,5-dibromophenyl)propan-1-one
CID 114978303
2-[(2,5-dibromobenzoyl)-methylamino]acetic acid
CID 114367825
2,5-dibromo-N-(cyclopropylmethyl)benzamide
CID 114369762
2-[(4-bromo-2,5-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid
CID 114512828

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dibromobenzoyl)-4-ethylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-(2,5-dibromobenzoyl)-4-ethylcyclopentane-1-carboxylic acid (CID 114512487) is 2-(2,5-dibromobenzoyl)-4-ethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-(2,5-dibromobenzoyl)-4-ethylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-(2,5-dibromobenzoyl)-4-ethylcyclopentane-1-carboxylic acid is CCC1CC(C(=O)O)C(C(=O)c2cc(Br)ccc2Br)C1.
What is the InChIKey of 2-(2,5-dibromobenzoyl)-4-ethylcyclopentane-1-carboxylic acid?
The InChIKey is OMUAHUDAOSAMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Br2O3/c1-2-8-5-10(11(6-8)15(19)20)14(18)12-7-9(16)3-4-13(12)17/h3-4,7-8,10-11H,2,5-6H2,1H3,(H,19,20).
What are the key properties of 2-(2,5-dibromobenzoyl)-4-ethylcyclopentane-1-carboxylic acid?
2-(2,5-dibromobenzoyl)-4-ethylcyclopentane-1-carboxylic acid has a molecular weight of 404.10 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dibromobenzoyl)-4-ethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 114512487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).