5-(3-bromo-4-ethoxyphenyl)-5-oxopentanoic acid

C13H15BrO4 — CID 82051319

IUPAC5-(3-bromo-4-ethoxyphenyl)-5-oxopentanoic acid
SMILESCCOc1ccc(C(=O)CCCC(=O)O)cc1Br
InChIInChI=1S/C13H15BrO4/c1-2-18-12-7-6-9(8-10(12)14)11(15)4-3-5-13(16)17/h6-8H,2-5H2,1H3,(H,16,17)
InChIKeyWODHXYKPNRHYPL-UHFFFAOYSA-N
MW315.16 g/mol
LogP3.29
Rot. Bonds7

About 5-(3-bromo-4-ethoxyphenyl)-5-oxopentanoic acid

5-(3-bromo-4-ethoxyphenyl)-5-oxopentanoic acid (PubChem CID 82051319) has the molecular formula C13H15BrO4 and a molecular weight of 315.16 g/mol. Its IUPAC name is 5-(3-bromo-4-ethoxyphenyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(3-bromo-4-ethoxyphenyl)-5-oxopentanoic acid
PubChem CID82051319
Molecular FormulaC13H15BrO4
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Name5-(3-bromo-4-ethoxyphenyl)-5-oxopentanoic acid
SMILESCCOc1ccc(C(=O)CCCC(=O)O)cc1Br
InChIInChI=1S/C13H15BrO4/c1-2-18-12-7-6-9(8-10(12)14)11(15)4-3-5-13(16)17/h6-8H,2-5H2,1H3,(H,16,17)
InChIKeyWODHXYKPNRHYPL-UHFFFAOYSA-N
XLogP3.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-4-ethoxyphenyl)-3-methoxypropan-1-one
CID 82051325
1-(3-bromo-4-propoxyphenyl)nonan-1-one
CID 104657071
1-(3-bromo-4-ethoxyphenyl)-2-methylsulfonylethanone
CID 104656757
1-(3-bromo-4-methoxyphenyl)pentan-1-one
CID 43161744
1-(3-bromo-4-ethoxyphenyl)-2-methylpropan-1-one
CID 104656822
3-bromo-4-(3-bromo-4-ethoxybenzoyl)oxybenzoic acid
CID 54854376
1-(4-bromo-3-ethoxyphenyl)-3-chloropropan-1-one
CID 118819069
3-bromo-N-[8-[(3-bromo-4-ethoxybenzoyl)amino]octyl]-4-ethoxybenzamide
CID 17233431
3-bromo-4-(2-ethoxyphenoxy)benzoic acid
CID 82800711
3-bromo-N-butyl-4-ethoxybenzamide
CID 17142993
4-(4-butoxy-3-chlorophenyl)-4-oxobutanoic acid
CID 58833566
4-(2-bromo-4,5-diethoxyphenyl)-4-oxobutanoic acid
CID 43330587

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4-ethoxyphenyl)-5-oxopentanoic acid?
The IUPAC name of 5-(3-bromo-4-ethoxyphenyl)-5-oxopentanoic acid (CID 82051319) is 5-(3-bromo-4-ethoxyphenyl)-5-oxopentanoic acid.
What is the SMILES notation for 5-(3-bromo-4-ethoxyphenyl)-5-oxopentanoic acid?
The canonical SMILES for 5-(3-bromo-4-ethoxyphenyl)-5-oxopentanoic acid is CCOc1ccc(C(=O)CCCC(=O)O)cc1Br.
What is the InChIKey of 5-(3-bromo-4-ethoxyphenyl)-5-oxopentanoic acid?
The InChIKey is WODHXYKPNRHYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO4/c1-2-18-12-7-6-9(8-10(12)14)11(15)4-3-5-13(16)17/h6-8H,2-5H2,1H3,(H,16,17).
What are the key properties of 5-(3-bromo-4-ethoxyphenyl)-5-oxopentanoic acid?
5-(3-bromo-4-ethoxyphenyl)-5-oxopentanoic acid has a molecular weight of 315.16 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-4-ethoxyphenyl)-5-oxopentanoic acid is sourced from PubChem (CID 82051319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).