2-ethoxycarbonyl-2-(4-fluorophenyl)-4-methylpent-4-enoic acid

C15H17FO4 — CID 103974832

IUPAC2-ethoxycarbonyl-2-(4-fluorophenyl)-4-methylpent-4-enoic acid
SMILESC=C(C)CC(C(=O)O)(C(=O)OCC)c1ccc(F)cc1
InChIInChI=1S/C15H17FO4/c1-4-20-14(19)15(13(17)18,9-10(2)3)11-5-7-12(16)8-6-11/h5-8H,2,4,9H2,1,3H3,(H,17,18)
InChIKeyWGQNLNKQUYCGQG-UHFFFAOYSA-N
MW280.30 g/mol
LogP2.68
Rot. Bonds6

About 2-ethoxycarbonyl-2-(4-fluorophenyl)-4-methylpent-4-enoic acid

2-ethoxycarbonyl-2-(4-fluorophenyl)-4-methylpent-4-enoic acid (PubChem CID 103974832) has the molecular formula C15H17FO4 and a molecular weight of 280.30 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-(4-fluorophenyl)-4-methylpent-4-enoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-(4-fluorophenyl)-4-methylpent-4-enoic acid
PubChem CID103974832
Molecular FormulaC15H17FO4
Molecular Weight280.30 g/mol
Exact Mass280.11
IUPAC Name2-ethoxycarbonyl-2-(4-fluorophenyl)-4-methylpent-4-enoic acid
SMILESC=C(C)CC(C(=O)O)(C(=O)OCC)c1ccc(F)cc1
InChIInChI=1S/C15H17FO4/c1-4-20-14(19)15(13(17)18,9-10(2)3)11-5-7-12(16)8-6-11/h5-8H,2,4,9H2,1,3H3,(H,17,18)
InChIKeyWGQNLNKQUYCGQG-UHFFFAOYSA-N
XLogP2.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-ethoxycarbonyl-2-(4-fluorophenyl)-4-methylpent-4-enoic 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

2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid
CID 103974766
2-ethoxycarbonyl-2-(4-fluorophenyl)-4-methylpentanoic acid
CID 103974807
2-ethoxycarbonyl-2-(4-fluorophenyl)-4,5-dihydroxypentanoic acid
CID 103974815
diethyl 2-(4-fluorophenyl)-2-prop-2-enylpropanedioate
CID 103973170
2-(cyclobutylmethyl)-3-ethoxy-2-(4-fluorophenyl)-3-oxopropanoic acid
CID 103974834
2-(2-bromophenyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid
CID 103975095
2-(2-chlorophenyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid
CID 103974934
2-(4-bromophenyl)-2-ethoxycarbonyl-4-hydroxybutanoic acid
CID 103975020
2-ethoxycarbonyl-2-(4-methylphenyl)hex-5-enoic acid
CID 103974719
2-ethoxycarbonyl-5-methyl-2-(3-methylphenyl)hex-5-enoic acid
CID 114477828
2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpentanoic acid
CID 103974743
diethyl 2-(hydroxymethyl)-2-phenylpropanedioate
CID 22236963

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-2-(4-fluorophenyl)-4-methylpent-4-enoic acid?
The IUPAC name of 2-ethoxycarbonyl-2-(4-fluorophenyl)-4-methylpent-4-enoic acid (CID 103974832) is 2-ethoxycarbonyl-2-(4-fluorophenyl)-4-methylpent-4-enoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2-(4-fluorophenyl)-4-methylpent-4-enoic acid?
The canonical SMILES for 2-ethoxycarbonyl-2-(4-fluorophenyl)-4-methylpent-4-enoic acid is C=C(C)CC(C(=O)O)(C(=O)OCC)c1ccc(F)cc1.
What is the InChIKey of 2-ethoxycarbonyl-2-(4-fluorophenyl)-4-methylpent-4-enoic acid?
The InChIKey is WGQNLNKQUYCGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FO4/c1-4-20-14(19)15(13(17)18,9-10(2)3)11-5-7-12(16)8-6-11/h5-8H,2,4,9H2,1,3H3,(H,17,18).
What are the key properties of 2-ethoxycarbonyl-2-(4-fluorophenyl)-4-methylpent-4-enoic acid?
2-ethoxycarbonyl-2-(4-fluorophenyl)-4-methylpent-4-enoic acid has a molecular weight of 280.30 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2-(4-fluorophenyl)-4-methylpent-4-enoic acid is sourced from PubChem (CID 103974832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).