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

C15H9ClFNO5 — CID 2714915

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(F)cc1
InChIInChI=1S/C15H9ClFNO5/c16-12-6-3-10(7-13(12)18(21)22)15(20)23-8-14(19)9-1-4-11(17)5-2-9/h1-7H,8H2
InChIKeyREZFWZBZVHNFRS-UHFFFAOYSA-N
MW337.69 g/mol
LogP3.43
Rot. Bonds5

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

[2-(4-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate (PubChem CID 2714915) has the molecular formula C15H9ClFNO5 and a molecular weight of 337.69 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
PubChem CID2714915
Molecular FormulaC15H9ClFNO5
Molecular Weight337.69 g/mol
Exact Mass337.02
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(F)cc1
InChIInChI=1S/C15H9ClFNO5/c16-12-6-3-10(7-13(12)18(21)22)15(20)23-8-14(19)9-1-4-11(17)5-2-9/h1-7H,8H2
InChIKeyREZFWZBZVHNFRS-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'}

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Related Compounds

[2-oxo-2-(4-propylphenyl)ethyl] 4-chloro-3-nitrobenzoate
CID 7764857
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7865832
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 1298893
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471099
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471123
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 1332742
[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 955457
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 42983016
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]benzoate
CID 1338668
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(4-methylbenzoyl)amino]benzoate
CID 1339104
[2-(4-chlorophenyl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620441
[2-(4-chlorophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9389605

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate (CID 2714915) is [2-(4-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate is O=C(COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate?
The InChIKey is REZFWZBZVHNFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClFNO5/c16-12-6-3-10(7-13(12)18(21)22)15(20)23-8-14(19)9-1-4-11(17)5-2-9/h1-7H,8H2.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate?
[2-(4-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-(4-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 2714915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).