(E)-3-[3-(ethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid

C12H12FNO3 — CID 94231056

IUPAC(E)-3-[3-(ethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid
SMILESCCNC(=O)c1cc(/C=C/C(=O)O)ccc1F
InChIInChI=1S/C12H12FNO3/c1-2-14-12(17)9-7-8(3-5-10(9)13)4-6-11(15)16/h3-7H,2H2,1H3,(H,14,17)(H,15,16)/b6-4+
InChIKeyNSMDAJCFDJVUOM-GQCTYLIASA-N
MW237.23 g/mol
LogP1.67
Rot. Bonds4

About (E)-3-[3-(ethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid

(E)-3-[3-(ethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid (PubChem CID 94231056) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is (E)-3-[3-(ethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(ethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid
PubChem CID94231056
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Name(E)-3-[3-(ethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid
SMILESCCNC(=O)c1cc(/C=C/C(=O)O)ccc1F
InChIInChI=1S/C12H12FNO3/c1-2-14-12(17)9-7-8(3-5-10(9)13)4-6-11(15)16/h3-7H,2H2,1H3,(H,14,17)(H,15,16)/b6-4+
InChIKeyNSMDAJCFDJVUOM-GQCTYLIASA-N
XLogP1.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[3-(ethylcarbamoyl)-4-fluorophenyl]prop-2-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

3-[4-fluoro-3-(3-methylsulfanylpropylcarbamoyl)phenyl]prop-2-enoic acid
CID 76996669
(E)-3-[3-(3,3-dimethylbutan-2-ylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid
CID 104829771
(E)-3-[4-(ethylcarbamoyl)phenyl]prop-2-enoic acid
CID 22113252
3-[3-[ethyl(2-hydroxyethyl)carbamoyl]-4-fluorophenyl]prop-2-enoic acid
CID 76907110
3-[4-fluoro-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]prop-2-enoic acid
CID 76907046
3-[4-fluoro-3-[methyl(2-methylbutan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76996643
3-[3-(1-cyclopropylethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid
CID 76906820
(E)-3-[3-fluoro-4-(3-fluoropropylcarbamoyl)phenyl]prop-2-enoic acid
CID 114267138
3-[4-methyl-3-(3,3,3-trifluoropropylcarbamoyl)phenyl]prop-2-enoic acid
CID 77064719
3-[4-fluoro-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76906310
3-[3-[(2,2-dimethylbutanoylamino)methyl]-4-fluorophenyl]prop-2-enoic acid
CID 76953560
3-[3-(2-ethoxyethylcarbamoyl)-4-methylphenyl]prop-2-enoic acid
CID 77064809

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(ethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(ethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid (CID 94231056) is (E)-3-[3-(ethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(ethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(ethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid is CCNC(=O)c1cc(/C=C/C(=O)O)ccc1F.
What is the InChIKey of (E)-3-[3-(ethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid?
The InChIKey is NSMDAJCFDJVUOM-GQCTYLIASA-N. The full InChI is InChI=1S/C12H12FNO3/c1-2-14-12(17)9-7-8(3-5-10(9)13)4-6-11(15)16/h3-7H,2H2,1H3,(H,14,17)(H,15,16)/b6-4+.
What are the key properties of (E)-3-[3-(ethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid?
(E)-3-[3-(ethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid has a molecular weight of 237.23 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(ethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 94231056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).