2-(3-bromo-2-ethylphenyl)-3-butan-2-yloxy-3-oxopropanoic acid

C15H19BrO4 — CID 66982261

IUPAC2-(3-bromo-2-ethylphenyl)-3-butan-2-yloxy-3-oxopropanoic acid
SMILESCCc1c(Br)cccc1C(C(=O)O)C(=O)OC(C)CC
InChIInChI=1S/C15H19BrO4/c1-4-9(3)20-15(19)13(14(17)18)11-7-6-8-12(16)10(11)5-2/h6-9,13H,4-5H2,1-3H3,(H,17,18)
InChIKeyYDDQRCLTWPXNIZ-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.52
Rot. Bonds6

About 2-(3-bromo-2-ethylphenyl)-3-butan-2-yloxy-3-oxopropanoic acid

2-(3-bromo-2-ethylphenyl)-3-butan-2-yloxy-3-oxopropanoic acid (PubChem CID 66982261) has the molecular formula C15H19BrO4 and a molecular weight of 343.22 g/mol. Its IUPAC name is 2-(3-bromo-2-ethylphenyl)-3-butan-2-yloxy-3-oxopropanoic acid.

Molecular Properties

Compound Name2-(3-bromo-2-ethylphenyl)-3-butan-2-yloxy-3-oxopropanoic acid
PubChem CID66982261
Molecular FormulaC15H19BrO4
Molecular Weight343.22 g/mol
Exact Mass342.05
IUPAC Name2-(3-bromo-2-ethylphenyl)-3-butan-2-yloxy-3-oxopropanoic acid
SMILESCCc1c(Br)cccc1C(C(=O)O)C(=O)OC(C)CC
InChIInChI=1S/C15H19BrO4/c1-4-9(3)20-15(19)13(14(17)18)11-7-6-8-12(16)10(11)5-2/h6-9,13H,4-5H2,1-3H3,(H,17,18)
InChIKeyYDDQRCLTWPXNIZ-UHFFFAOYSA-N
XLogP3.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromophenyl)-3-butan-2-yloxy-3-oxopropanoic acid
CID 69337835
1-bromo-2-ethyl-3-(3-methylbutan-2-yl)benzene
CID 163799068
butan-2-yl 2-amino-2-phenylacetate;hydrochloride
CID 139951083
3-butan-2-yloxy-2-(3-chloro-2-pyridinyl)-3-oxopropanoic acid
CID 118693103
(3-bromo-2-ethylphenyl)-hydroxymethanesulfonic acid
CID 86659012
2-(1-benzyl-5-chloro-6-oxopyridazin-4-yl)-3-butan-2-yloxy-3-oxopropanoic acid
CID 68975879
potassium;2,3-bis(2-bromophenyl)butanedioic acid;diethyl 2,3-bis(2-bromophenyl)butanedioate;hydroxide
CID 159333671
(2S)-2-amino-2-(3-chloro-2-ethylphenyl)acetic acid
CID 130641092
ethyl 2-(2,3-dibromophenyl)propanoate
CID 141245213
2-(2,6-dibromophenyl)butanoic acid
CID 130134758
3-anilino-2-butan-2-yloxycarbonyl-3-oxopropanoic acid
CID 70432085
3-(2-bromo-6-hydroxyphenyl)-2-methylpropanoic acid
CID 84738183

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-ethylphenyl)-3-butan-2-yloxy-3-oxopropanoic acid?
The IUPAC name of 2-(3-bromo-2-ethylphenyl)-3-butan-2-yloxy-3-oxopropanoic acid (CID 66982261) is 2-(3-bromo-2-ethylphenyl)-3-butan-2-yloxy-3-oxopropanoic acid.
What is the SMILES notation for 2-(3-bromo-2-ethylphenyl)-3-butan-2-yloxy-3-oxopropanoic acid?
The canonical SMILES for 2-(3-bromo-2-ethylphenyl)-3-butan-2-yloxy-3-oxopropanoic acid is CCc1c(Br)cccc1C(C(=O)O)C(=O)OC(C)CC.
What is the InChIKey of 2-(3-bromo-2-ethylphenyl)-3-butan-2-yloxy-3-oxopropanoic acid?
The InChIKey is YDDQRCLTWPXNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO4/c1-4-9(3)20-15(19)13(14(17)18)11-7-6-8-12(16)10(11)5-2/h6-9,13H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 2-(3-bromo-2-ethylphenyl)-3-butan-2-yloxy-3-oxopropanoic acid?
2-(3-bromo-2-ethylphenyl)-3-butan-2-yloxy-3-oxopropanoic acid has a molecular weight of 343.22 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-ethylphenyl)-3-butan-2-yloxy-3-oxopropanoic acid is sourced from PubChem (CID 66982261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).