[2-(2-benzylanilino)-2-oxoethyl] 5-fluoro-2-methylbenzoate

C23H20FNO3 — CID 37236944

IUPAC[2-(2-benzylanilino)-2-oxoethyl] 5-fluoro-2-methylbenzoate
SMILESCc1ccc(F)cc1C(=O)OCC(=O)Nc1ccccc1Cc1ccccc1
InChIInChI=1S/C23H20FNO3/c1-16-11-12-19(24)14-20(16)23(27)28-15-22(26)25-21-10-6-5-9-18(21)13-17-7-3-2-4-8-17/h2-12,14H,13,15H2,1H3,(H,25,26)
InChIKeyHHQWMSJTQHNACQ-UHFFFAOYSA-N
MW377.42 g/mol
LogP4.52
Rot. Bonds6

About [2-(2-benzylanilino)-2-oxoethyl] 5-fluoro-2-methylbenzoate

[2-(2-benzylanilino)-2-oxoethyl] 5-fluoro-2-methylbenzoate (PubChem CID 37236944) has the molecular formula C23H20FNO3 and a molecular weight of 377.42 g/mol. Its IUPAC name is [2-(2-benzylanilino)-2-oxoethyl] 5-fluoro-2-methylbenzoate.

Molecular Properties

Compound Name[2-(2-benzylanilino)-2-oxoethyl] 5-fluoro-2-methylbenzoate
PubChem CID37236944
Molecular FormulaC23H20FNO3
Molecular Weight377.42 g/mol
Exact Mass377.14
IUPAC Name[2-(2-benzylanilino)-2-oxoethyl] 5-fluoro-2-methylbenzoate
SMILESCc1ccc(F)cc1C(=O)OCC(=O)Nc1ccccc1Cc1ccccc1
InChIInChI=1S/C23H20FNO3/c1-16-11-12-19(24)14-20(16)23(27)28-15-22(26)25-21-10-6-5-9-18(21)13-17-7-3-2-4-8-17/h2-12,14H,13,15H2,1H3,(H,25,26)
InChIKeyHHQWMSJTQHNACQ-UHFFFAOYSA-N
XLogP4.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2715820
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2335829
[2-(2-benzylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7835066
N-(2-benzylphenyl)-2-(2,4-difluorophenoxy)acetamide
CID 31895274
methyl 3-[[2-(5-fluoro-2-methylbenzoyl)oxyacetyl]amino]-4-methylbenzoate
CID 17392365
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2338198
[2-(2-benzylanilino)-2-oxoethyl] 5-acetylthiophene-2-carboxylate
CID 18123150
[2-(2-benzylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7382290
[2-(2-benzylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654106
[2-(2-benzylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7671283
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethylbenzoate
CID 2520046
[2-(2-methoxyanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519990

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzylanilino)-2-oxoethyl] 5-fluoro-2-methylbenzoate?
The IUPAC name of [2-(2-benzylanilino)-2-oxoethyl] 5-fluoro-2-methylbenzoate (CID 37236944) is [2-(2-benzylanilino)-2-oxoethyl] 5-fluoro-2-methylbenzoate.
What is the SMILES notation for [2-(2-benzylanilino)-2-oxoethyl] 5-fluoro-2-methylbenzoate?
The canonical SMILES for [2-(2-benzylanilino)-2-oxoethyl] 5-fluoro-2-methylbenzoate is Cc1ccc(F)cc1C(=O)OCC(=O)Nc1ccccc1Cc1ccccc1.
What is the InChIKey of [2-(2-benzylanilino)-2-oxoethyl] 5-fluoro-2-methylbenzoate?
The InChIKey is HHQWMSJTQHNACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO3/c1-16-11-12-19(24)14-20(16)23(27)28-15-22(26)25-21-10-6-5-9-18(21)13-17-7-3-2-4-8-17/h2-12,14H,13,15H2,1H3,(H,25,26).
What are the key properties of [2-(2-benzylanilino)-2-oxoethyl] 5-fluoro-2-methylbenzoate?
[2-(2-benzylanilino)-2-oxoethyl] 5-fluoro-2-methylbenzoate has a molecular weight of 377.42 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzylanilino)-2-oxoethyl] 5-fluoro-2-methylbenzoate is sourced from PubChem (CID 37236944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).