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

C14H15FO4 — CID 103974975

IUPAC2-ethoxycarbonyl-2-(2-fluorophenyl)pent-4-enoic acid
SMILESC=CCC(C(=O)O)(C(=O)OCC)c1ccccc1F
InChIInChI=1S/C14H15FO4/c1-3-9-14(12(16)17,13(18)19-4-2)10-7-5-6-8-11(10)15/h3,5-8H,1,4,9H2,2H3,(H,16,17)
InChIKeyQVMYJVNLAJFPEV-UHFFFAOYSA-N
MW266.27 g/mol
LogP2.29
Rot. Bonds6

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

2-ethoxycarbonyl-2-(2-fluorophenyl)pent-4-enoic acid (PubChem CID 103974975) has the molecular formula C14H15FO4 and a molecular weight of 266.27 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-(2-fluorophenyl)pent-4-enoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-(2-fluorophenyl)pent-4-enoic acid
PubChem CID103974975
Molecular FormulaC14H15FO4
Molecular Weight266.27 g/mol
Exact Mass266.10
IUPAC Name2-ethoxycarbonyl-2-(2-fluorophenyl)pent-4-enoic acid
SMILESC=CCC(C(=O)O)(C(=O)OCC)c1ccccc1F
InChIInChI=1S/C14H15FO4/c1-3-9-14(12(16)17,13(18)19-4-2)10-7-5-6-8-11(10)15/h3,5-8H,1,4,9H2,2H3,(H,16,17)
InChIKeyQVMYJVNLAJFPEV-UHFFFAOYSA-N
XLogP2.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 52.29
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'}

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Related Compounds

2-ethoxycarbonyl-2-(2-fluorophenyl)-4-methylpentanoic acid
CID 103974974
diethyl 2-benzyl-2-(2-fluorophenyl)propanedioate
CID 114982602
diethyl 2-(4-fluorophenyl)-2-prop-2-enylpropanedioate
CID 103973170
ethyl 2-(2-fluorophenyl)-2-(prop-2-enylamino)propanoate
CID 55063479
2-(2-bromophenyl)-2-ethoxycarbonyl-5-methylhex-4-enoic acid
CID 103975096
2-ethoxycarbonyl-4,4,4-trifluoro-2-(2-methylphenyl)butanoic acid
CID 103974790
3-ethoxy-2-(ethoxymethyl)-2-(2-methylphenyl)-3-oxopropanoic acid
CID 103985457
ethyl (2S)-2-acetyl-2-benzylpent-4-enoate
CID 134961684
2-(2-bromophenyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid
CID 103975095
ethyl 2-(3,4-difluorophenyl)-2-methylpent-4-enoate
CID 117049214
2-(2-chlorophenyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid
CID 103974934
ethyl 2-ethyl-2-phenylselanylpent-4-enoate
CID 12012723

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-2-(2-fluorophenyl)pent-4-enoic acid?
The IUPAC name of 2-ethoxycarbonyl-2-(2-fluorophenyl)pent-4-enoic acid (CID 103974975) is 2-ethoxycarbonyl-2-(2-fluorophenyl)pent-4-enoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2-(2-fluorophenyl)pent-4-enoic acid?
The canonical SMILES for 2-ethoxycarbonyl-2-(2-fluorophenyl)pent-4-enoic acid is C=CCC(C(=O)O)(C(=O)OCC)c1ccccc1F.
What is the InChIKey of 2-ethoxycarbonyl-2-(2-fluorophenyl)pent-4-enoic acid?
The InChIKey is QVMYJVNLAJFPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FO4/c1-3-9-14(12(16)17,13(18)19-4-2)10-7-5-6-8-11(10)15/h3,5-8H,1,4,9H2,2H3,(H,16,17).
What are the key properties of 2-ethoxycarbonyl-2-(2-fluorophenyl)pent-4-enoic acid?
2-ethoxycarbonyl-2-(2-fluorophenyl)pent-4-enoic acid has a molecular weight of 266.27 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2-(2-fluorophenyl)pent-4-enoic acid is sourced from PubChem (CID 103974975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).