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

C10H8FNO3 — CID 82236991

IUPAC(E)-3-(3-carbamoyl-4-fluorophenyl)prop-2-enoic acid
SMILESNC(=O)c1cc(/C=C/C(=O)O)ccc1F
InChIInChI=1S/C10H8FNO3/c11-8-3-1-6(2-4-9(13)14)5-7(8)10(12)15/h1-5H,(H2,12,15)(H,13,14)/b4-2+
InChIKeyQUXLADKBQSHIPO-DUXPYHPUSA-N
MW209.18 g/mol
LogP1.02
Rot. Bonds3

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

(E)-3-(3-carbamoyl-4-fluorophenyl)prop-2-enoic acid (PubChem CID 82236991) has the molecular formula C10H8FNO3 and a molecular weight of 209.18 g/mol. Its IUPAC name is (E)-3-(3-carbamoyl-4-fluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-carbamoyl-4-fluorophenyl)prop-2-enoic acid
PubChem CID82236991
Molecular FormulaC10H8FNO3
Molecular Weight209.18 g/mol
Exact Mass209.05
IUPAC Name(E)-3-(3-carbamoyl-4-fluorophenyl)prop-2-enoic acid
SMILESNC(=O)c1cc(/C=C/C(=O)O)ccc1F
InChIInChI=1S/C10H8FNO3/c11-8-3-1-6(2-4-9(13)14)5-7(8)10(12)15/h1-5H,(H2,12,15)(H,13,14)/b4-2+
InChIKeyQUXLADKBQSHIPO-DUXPYHPUSA-N
XLogP1.02
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.18
LogP ≤ 51.02
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-carbamoyl-4-fluorophenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-carbamoyl-4-fluorophenyl)prop-2-enoic acid (CID 82236991) is (E)-3-(3-carbamoyl-4-fluorophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-carbamoyl-4-fluorophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-carbamoyl-4-fluorophenyl)prop-2-enoic acid is NC(=O)c1cc(/C=C/C(=O)O)ccc1F.
What is the InChIKey of (E)-3-(3-carbamoyl-4-fluorophenyl)prop-2-enoic acid?
The InChIKey is QUXLADKBQSHIPO-DUXPYHPUSA-N. The full InChI is InChI=1S/C10H8FNO3/c11-8-3-1-6(2-4-9(13)14)5-7(8)10(12)15/h1-5H,(H2,12,15)(H,13,14)/b4-2+.
What are the key properties of (E)-3-(3-carbamoyl-4-fluorophenyl)prop-2-enoic acid?
(E)-3-(3-carbamoyl-4-fluorophenyl)prop-2-enoic acid has a molecular weight of 209.18 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-carbamoyl-4-fluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 82236991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).