2-ethyl-4-(4-fluorophenyl)-3-imino-4-oxobutanoic acid

C12H12FNO3 — CID 174382636

IUPAC2-ethyl-4-(4-fluorophenyl)-3-imino-4-oxobutanoic acid
SMILES[H]/N=C(/C(=O)c1ccc(F)cc1)C(CC)C(=O)O
InChIInChI=1S/C12H12FNO3/c1-2-9(12(16)17)10(14)11(15)7-3-5-8(13)6-4-7/h3-6,9,14H,2H2,1H3,(H,16,17)/b14-10+
InChIKeyWKYUWZHDLQGWHV-GXDHUFHOSA-N
MW237.23 g/mol
LogP2.14
Rot. Bonds5

About 2-ethyl-4-(4-fluorophenyl)-3-imino-4-oxobutanoic acid

2-ethyl-4-(4-fluorophenyl)-3-imino-4-oxobutanoic acid (PubChem CID 174382636) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is 2-ethyl-4-(4-fluorophenyl)-3-imino-4-oxobutanoic acid.

Molecular Properties

Compound Name2-ethyl-4-(4-fluorophenyl)-3-imino-4-oxobutanoic acid
PubChem CID174382636
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Name2-ethyl-4-(4-fluorophenyl)-3-imino-4-oxobutanoic acid
SMILES[H]/N=C(/C(=O)c1ccc(F)cc1)C(CC)C(=O)O
InChIInChI=1S/C12H12FNO3/c1-2-9(12(16)17)10(14)11(15)7-3-5-8(13)6-4-7/h3-6,9,14H,2H2,1H3,(H,16,17)/b14-10+
InChIKeyWKYUWZHDLQGWHV-GXDHUFHOSA-N
XLogP2.14
TPSA78.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(4-fluorophenyl)-3-imino-4-oxobutanoic acid?
The IUPAC name of 2-ethyl-4-(4-fluorophenyl)-3-imino-4-oxobutanoic acid (CID 174382636) is 2-ethyl-4-(4-fluorophenyl)-3-imino-4-oxobutanoic acid.
What is the SMILES notation for 2-ethyl-4-(4-fluorophenyl)-3-imino-4-oxobutanoic acid?
The canonical SMILES for 2-ethyl-4-(4-fluorophenyl)-3-imino-4-oxobutanoic acid is [H]/N=C(/C(=O)c1ccc(F)cc1)C(CC)C(=O)O.
What is the InChIKey of 2-ethyl-4-(4-fluorophenyl)-3-imino-4-oxobutanoic acid?
The InChIKey is WKYUWZHDLQGWHV-GXDHUFHOSA-N. The full InChI is InChI=1S/C12H12FNO3/c1-2-9(12(16)17)10(14)11(15)7-3-5-8(13)6-4-7/h3-6,9,14H,2H2,1H3,(H,16,17)/b14-10+.
What are the key properties of 2-ethyl-4-(4-fluorophenyl)-3-imino-4-oxobutanoic acid?
2-ethyl-4-(4-fluorophenyl)-3-imino-4-oxobutanoic acid has a molecular weight of 237.23 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(4-fluorophenyl)-3-imino-4-oxobutanoic acid is sourced from PubChem (CID 174382636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).