[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate

C22H17F2NO4 — CID 2515095

IUPAC[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate
SMILESCOc1cccc(NC(=O)[C@H](OC(=O)c2c(F)cccc2F)c2ccccc2)c1
InChIInChI=1S/C22H17F2NO4/c1-28-16-10-5-9-15(13-16)25-21(26)20(14-7-3-2-4-8-14)29-22(27)19-17(23)11-6-12-18(19)24/h2-13,20H,1H3,(H,25,26)/t20-/m1/s1
InChIKeyQAMBKVNWCJJYTN-HXUWFJFHSA-N
MW397.38 g/mol
LogP4.51
Rot. Bonds6

About [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate

[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate (PubChem CID 2515095) has the molecular formula C22H17F2NO4 and a molecular weight of 397.38 g/mol. Its IUPAC name is [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate
PubChem CID2515095
Molecular FormulaC22H17F2NO4
Molecular Weight397.38 g/mol
Exact Mass397.11
IUPAC Name[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate
SMILESCOc1cccc(NC(=O)[C@H](OC(=O)c2c(F)cccc2F)c2ccccc2)c1
InChIInChI=1S/C22H17F2NO4/c1-28-16-10-5-9-15(13-16)25-21(26)20(14-7-3-2-4-8-14)29-22(27)19-17(23)11-6-12-18(19)24/h2-13,20H,1H3,(H,25,26)/t20-/m1/s1
InChIKeyQAMBKVNWCJJYTN-HXUWFJFHSA-N
XLogP4.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate with MolForge

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Related Compounds

[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-chloro-6-fluorobenzoate
CID 4802517
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,6-dimethoxybenzoate
CID 2513216
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(2-fluorophenyl)acetate
CID 8661214
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate
CID 7725604
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-hydroxybenzoate
CID 2624663
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-methylbenzoate
CID 4803163
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 2342352
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3,4-dimethylbenzoate
CID 42901130
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,3-dimethoxybenzoate
CID 2515766
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate
CID 4104730
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate
CID 7981048
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(methylsulfamoyl)benzoate
CID 2441225

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate?
The IUPAC name of [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate (CID 2515095) is [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate.
What is the SMILES notation for [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate?
The canonical SMILES for [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate is COc1cccc(NC(=O)[C@H](OC(=O)c2c(F)cccc2F)c2ccccc2)c1.
What is the InChIKey of [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate?
The InChIKey is QAMBKVNWCJJYTN-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H17F2NO4/c1-28-16-10-5-9-15(13-16)25-21(26)20(14-7-3-2-4-8-14)29-22(27)19-17(23)11-6-12-18(19)24/h2-13,20H,1H3,(H,25,26)/t20-/m1/s1.
What are the key properties of [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate?
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate has a molecular weight of 397.38 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate is sourced from PubChem (CID 2515095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).