(E)-2-acetamido-3-(4-fluorophenyl)prop-2-enoic acid

C11H10FNO3 — CID 5399285

IUPAC(E)-2-acetamido-3-(4-fluorophenyl)prop-2-enoic acid
SMILESCC(=O)N/C(=C/c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C11H10FNO3/c1-7(14)13-10(11(15)16)6-8-2-4-9(12)5-3-8/h2-6H,1H3,(H,13,14)(H,15,16)/b10-6+
InChIKeyPYGHVJGHLGZANA-UXBLZVDNSA-N
MW223.20 g/mol
LogP1.39
Rot. Bonds3

About (E)-2-acetamido-3-(4-fluorophenyl)prop-2-enoic acid

(E)-2-acetamido-3-(4-fluorophenyl)prop-2-enoic acid (PubChem CID 5399285) has the molecular formula C11H10FNO3 and a molecular weight of 223.20 g/mol. Its IUPAC name is (E)-2-acetamido-3-(4-fluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-acetamido-3-(4-fluorophenyl)prop-2-enoic acid
PubChem CID5399285
Molecular FormulaC11H10FNO3
Molecular Weight223.20 g/mol
Exact Mass223.06
IUPAC Name(E)-2-acetamido-3-(4-fluorophenyl)prop-2-enoic acid
SMILESCC(=O)N/C(=C/c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C11H10FNO3/c1-7(14)13-10(11(15)16)6-8-2-4-9(12)5-3-8/h2-6H,1H3,(H,13,14)(H,15,16)/b10-6+
InChIKeyPYGHVJGHLGZANA-UXBLZVDNSA-N
XLogP1.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1-(4-fluorophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]acetamide
CID 134104686
2-benzamido-3-(4-fluorophenyl)prop-2-enoic acid
CID 761263
(E)-2-acetamido-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-enoic acid
CID 104830856
(E)-2-acetamido-3-(2,4-difluorophenyl)prop-2-enoic acid
CID 96843017
2-acetamido-3-(4-phenoxyphenyl)prop-2-enoic acid
CID 171137645
(2S)-1-[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 7438700
2-[[2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]pentanedioic acid
CID 2837463
2-acetamido-3-thiophen-3-ylprop-2-enoic acid
CID 818838
2-acetamido-3-selenophen-3-ylprop-2-enoic acid
CID 4071106
(E)-2-acetamido-3-(4-benzoyloxyphenyl)prop-2-enoic acid
CID 171377752
(E)-4-(4-fluorophenyl)-3-methyl-2-oxobut-3-enoic acid
CID 57435524
2-[[2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 2897825

Frequently Asked Questions

What is the IUPAC name of (E)-2-acetamido-3-(4-fluorophenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-acetamido-3-(4-fluorophenyl)prop-2-enoic acid (CID 5399285) is (E)-2-acetamido-3-(4-fluorophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-acetamido-3-(4-fluorophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-acetamido-3-(4-fluorophenyl)prop-2-enoic acid is CC(=O)N/C(=C/c1ccc(F)cc1)C(=O)O.
What is the InChIKey of (E)-2-acetamido-3-(4-fluorophenyl)prop-2-enoic acid?
The InChIKey is PYGHVJGHLGZANA-UXBLZVDNSA-N. The full InChI is InChI=1S/C11H10FNO3/c1-7(14)13-10(11(15)16)6-8-2-4-9(12)5-3-8/h2-6H,1H3,(H,13,14)(H,15,16)/b10-6+.
What are the key properties of (E)-2-acetamido-3-(4-fluorophenyl)prop-2-enoic acid?
(E)-2-acetamido-3-(4-fluorophenyl)prop-2-enoic acid has a molecular weight of 223.20 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-acetamido-3-(4-fluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 5399285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).