[2-(2-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate

C15H9ClFNO5 — CID 7471431

IUPAC[2-(2-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
SMILESO=C(OCC(=O)c1ccccc1F)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H9ClFNO5/c16-11-6-5-9(7-13(11)18(21)22)15(20)23-8-14(19)10-3-1-2-4-12(10)17/h1-7H,8H2
InChIKeySRTLYYFFIQCHGL-UHFFFAOYSA-N
MW337.69 g/mol
LogP3.43
Rot. Bonds5

About [2-(2-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate

[2-(2-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate (PubChem CID 7471431) has the molecular formula C15H9ClFNO5 and a molecular weight of 337.69 g/mol. Its IUPAC name is [2-(2-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(2-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
PubChem CID7471431
Molecular FormulaC15H9ClFNO5
Molecular Weight337.69 g/mol
Exact Mass337.02
IUPAC Name[2-(2-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
SMILESO=C(OCC(=O)c1ccccc1F)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H9ClFNO5/c16-11-6-5-9(7-13(11)18(21)22)15(20)23-8-14(19)10-3-1-2-4-12(10)17/h1-7H,8H2
InChIKeySRTLYYFFIQCHGL-UHFFFAOYSA-N
XLogP3.43
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.69
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(2-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate?
The IUPAC name of [2-(2-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate (CID 7471431) is [2-(2-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate.
What is the SMILES notation for [2-(2-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate?
The canonical SMILES for [2-(2-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate is O=C(OCC(=O)c1ccccc1F)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(2-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate?
The InChIKey is SRTLYYFFIQCHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClFNO5/c16-11-6-5-9(7-13(11)18(21)22)15(20)23-8-14(19)10-3-1-2-4-12(10)17/h1-7H,8H2.
What are the key properties of [2-(2-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate?
[2-(2-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate has a molecular weight of 337.69 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 7471431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).