[2-(3-fluorophenyl)-2-oxoethyl] 3-methyl-2-nitrobenzoate

C16H12FNO5 — CID 8675962

IUPAC[2-(3-fluorophenyl)-2-oxoethyl] 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OCC(=O)c2cccc(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C16H12FNO5/c1-10-4-2-7-13(15(10)18(21)22)16(20)23-9-14(19)11-5-3-6-12(17)8-11/h2-8H,9H2,1H3
InChIKeyGAKDUXHLRNFDAW-UHFFFAOYSA-N
MW317.27 g/mol
LogP3.08
Rot. Bonds5

About [2-(3-fluorophenyl)-2-oxoethyl] 3-methyl-2-nitrobenzoate

[2-(3-fluorophenyl)-2-oxoethyl] 3-methyl-2-nitrobenzoate (PubChem CID 8675962) has the molecular formula C16H12FNO5 and a molecular weight of 317.27 g/mol. Its IUPAC name is [2-(3-fluorophenyl)-2-oxoethyl] 3-methyl-2-nitrobenzoate.

Molecular Properties

Compound Name[2-(3-fluorophenyl)-2-oxoethyl] 3-methyl-2-nitrobenzoate
PubChem CID8675962
Molecular FormulaC16H12FNO5
Molecular Weight317.27 g/mol
Exact Mass317.07
IUPAC Name[2-(3-fluorophenyl)-2-oxoethyl] 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OCC(=O)c2cccc(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C16H12FNO5/c1-10-4-2-7-13(15(10)18(21)22)16(20)23-9-14(19)11-5-3-6-12(17)8-11/h2-8H,9H2,1H3
InChIKeyGAKDUXHLRNFDAW-UHFFFAOYSA-N
XLogP3.08
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 53.08
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-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7233789
[2-(3-fluorophenyl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 8666926
[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7290925
(2-oxo-2-thiophen-2-ylethyl) 3-methyl-2-nitrobenzoate
CID 7234096
[2-(9H-fluoren-3-yl)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7233811
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7519934
[2-(methylamino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 18074812
[2-(3-bromophenyl)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7795076
[2-(3-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612183
(2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-2-nitrobenzoate
CID 84602215
[2-(3-fluorophenyl)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8677319
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612045

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluorophenyl)-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The IUPAC name of [2-(3-fluorophenyl)-2-oxoethyl] 3-methyl-2-nitrobenzoate (CID 8675962) is [2-(3-fluorophenyl)-2-oxoethyl] 3-methyl-2-nitrobenzoate.
What is the SMILES notation for [2-(3-fluorophenyl)-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The canonical SMILES for [2-(3-fluorophenyl)-2-oxoethyl] 3-methyl-2-nitrobenzoate is Cc1cccc(C(=O)OCC(=O)c2cccc(F)c2)c1[N+](=O)[O-].
What is the InChIKey of [2-(3-fluorophenyl)-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The InChIKey is GAKDUXHLRNFDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO5/c1-10-4-2-7-13(15(10)18(21)22)16(20)23-9-14(19)11-5-3-6-12(17)8-11/h2-8H,9H2,1H3.
What are the key properties of [2-(3-fluorophenyl)-2-oxoethyl] 3-methyl-2-nitrobenzoate?
[2-(3-fluorophenyl)-2-oxoethyl] 3-methyl-2-nitrobenzoate has a molecular weight of 317.27 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluorophenyl)-2-oxoethyl] 3-methyl-2-nitrobenzoate is sourced from PubChem (CID 8675962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).