3-bromo-4-(2-ethoxy-5-methylphenyl)-4-oxobutanoic acid

C13H15BrO4 — CID 79785893

IUPAC3-bromo-4-(2-ethoxy-5-methylphenyl)-4-oxobutanoic acid
SMILESCCOc1ccc(C)cc1C(=O)C(Br)CC(=O)O
InChIInChI=1S/C13H15BrO4/c1-3-18-11-5-4-8(2)6-9(11)13(17)10(14)7-12(15)16/h4-6,10H,3,7H2,1-2H3,(H,15,16)
InChIKeyJLUWXKVNFCYHLS-UHFFFAOYSA-N
MW315.16 g/mol
LogP2.81
Rot. Bonds6

About 3-bromo-4-(2-ethoxy-5-methylphenyl)-4-oxobutanoic acid

3-bromo-4-(2-ethoxy-5-methylphenyl)-4-oxobutanoic acid (PubChem CID 79785893) has the molecular formula C13H15BrO4 and a molecular weight of 315.16 g/mol. Its IUPAC name is 3-bromo-4-(2-ethoxy-5-methylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-bromo-4-(2-ethoxy-5-methylphenyl)-4-oxobutanoic acid
PubChem CID79785893
Molecular FormulaC13H15BrO4
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Name3-bromo-4-(2-ethoxy-5-methylphenyl)-4-oxobutanoic acid
SMILESCCOc1ccc(C)cc1C(=O)C(Br)CC(=O)O
InChIInChI=1S/C13H15BrO4/c1-3-18-11-5-4-8(2)6-9(11)13(17)10(14)7-12(15)16/h4-6,10H,3,7H2,1-2H3,(H,15,16)
InChIKeyJLUWXKVNFCYHLS-UHFFFAOYSA-N
XLogP2.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethoxy-5-methylphenyl)pentanoic acid
CID 83958110
1-(2-ethoxy-5-methylphenyl)-2-ethylhexan-1-one
CID 55196017
(2-bromo-5-methylphenyl)-(2-ethoxy-5-methylphenyl)methanone
CID 81110926
(2,5-dimethylphenyl)-(2-ethoxy-5-methylphenyl)methanone
CID 63496404
2-bromo-1-(2-ethoxy-5-fluorophenyl)propan-1-one
CID 134618705
5-amino-5-(2-ethoxy-5-methylphenyl)-3-methylpentanoic acid
CID 62941477
(5-chlorofuran-2-yl)-(2-ethoxy-5-methylphenyl)methanone
CID 106683820
2-(2-ethylbutoxy)-5-methylbenzoic acid
CID 82926706
3-amino-3-(5-bromo-2-ethoxyphenyl)propanoic acid
CID 53417383
5-(2-ethoxy-5-methylphenyl)-5,5-difluoro-3-methylpentanoic acid
CID 62942204
1-(2-ethoxy-5-methylphenyl)prop-1-ene-1,2-dithiol
CID 72543160
(2S)-2-amino-2-(2-ethoxy-5-methylphenyl)acetic acid
CID 7016959

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-ethoxy-5-methylphenyl)-4-oxobutanoic acid?
The IUPAC name of 3-bromo-4-(2-ethoxy-5-methylphenyl)-4-oxobutanoic acid (CID 79785893) is 3-bromo-4-(2-ethoxy-5-methylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 3-bromo-4-(2-ethoxy-5-methylphenyl)-4-oxobutanoic acid?
The canonical SMILES for 3-bromo-4-(2-ethoxy-5-methylphenyl)-4-oxobutanoic acid is CCOc1ccc(C)cc1C(=O)C(Br)CC(=O)O.
What is the InChIKey of 3-bromo-4-(2-ethoxy-5-methylphenyl)-4-oxobutanoic acid?
The InChIKey is JLUWXKVNFCYHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO4/c1-3-18-11-5-4-8(2)6-9(11)13(17)10(14)7-12(15)16/h4-6,10H,3,7H2,1-2H3,(H,15,16).
What are the key properties of 3-bromo-4-(2-ethoxy-5-methylphenyl)-4-oxobutanoic acid?
3-bromo-4-(2-ethoxy-5-methylphenyl)-4-oxobutanoic acid has a molecular weight of 315.16 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-ethoxy-5-methylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 79785893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).