2-(5-acetamido-2-chloro-3-fluorophenyl)but-3-enoic acid

C12H11ClFNO3 — CID 170311960

IUPAC2-(5-acetamido-2-chloro-3-fluorophenyl)but-3-enoic acid
SMILESC=CC(C(=O)O)c1cc(NC(C)=O)cc(F)c1Cl
InChIInChI=1S/C12H11ClFNO3/c1-3-8(12(17)18)9-4-7(15-6(2)16)5-10(14)11(9)13/h3-5,8H,1H2,2H3,(H,15,16)(H,17,18)
InChIKeyNFEZFILRRMNVRU-UHFFFAOYSA-N
MW271.68 g/mol
LogP2.79
Rot. Bonds4

About 2-(5-acetamido-2-chloro-3-fluorophenyl)but-3-enoic acid

2-(5-acetamido-2-chloro-3-fluorophenyl)but-3-enoic acid (PubChem CID 170311960) has the molecular formula C12H11ClFNO3 and a molecular weight of 271.68 g/mol. Its IUPAC name is 2-(5-acetamido-2-chloro-3-fluorophenyl)but-3-enoic acid.

Molecular Properties

Compound Name2-(5-acetamido-2-chloro-3-fluorophenyl)but-3-enoic acid
PubChem CID170311960
Molecular FormulaC12H11ClFNO3
Molecular Weight271.68 g/mol
Exact Mass271.04
IUPAC Name2-(5-acetamido-2-chloro-3-fluorophenyl)but-3-enoic acid
SMILESC=CC(C(=O)O)c1cc(NC(C)=O)cc(F)c1Cl
InChIInChI=1S/C12H11ClFNO3/c1-3-8(12(17)18)9-4-7(15-6(2)16)5-10(14)11(9)13/h3-5,8H,1H2,2H3,(H,15,16)(H,17,18)
InChIKeyNFEZFILRRMNVRU-UHFFFAOYSA-N
XLogP2.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.68
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(5-acetamido-2-chloro-3-fluorophenyl)but-3-enoic acid?
The IUPAC name of 2-(5-acetamido-2-chloro-3-fluorophenyl)but-3-enoic acid (CID 170311960) is 2-(5-acetamido-2-chloro-3-fluorophenyl)but-3-enoic acid.
What is the SMILES notation for 2-(5-acetamido-2-chloro-3-fluorophenyl)but-3-enoic acid?
The canonical SMILES for 2-(5-acetamido-2-chloro-3-fluorophenyl)but-3-enoic acid is C=CC(C(=O)O)c1cc(NC(C)=O)cc(F)c1Cl.
What is the InChIKey of 2-(5-acetamido-2-chloro-3-fluorophenyl)but-3-enoic acid?
The InChIKey is NFEZFILRRMNVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO3/c1-3-8(12(17)18)9-4-7(15-6(2)16)5-10(14)11(9)13/h3-5,8H,1H2,2H3,(H,15,16)(H,17,18).
What are the key properties of 2-(5-acetamido-2-chloro-3-fluorophenyl)but-3-enoic acid?
2-(5-acetamido-2-chloro-3-fluorophenyl)but-3-enoic acid has a molecular weight of 271.68 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-acetamido-2-chloro-3-fluorophenyl)but-3-enoic acid is sourced from PubChem (CID 170311960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).