[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate

C21H23F2NO5 — CID 8957831

IUPAC[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate
SMILESCC(C)COc1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2OC(F)F)c1
InChIInChI=1S/C21H23F2NO5/c1-13(2)12-27-16-8-6-7-15(11-16)20(26)28-14(3)19(25)24-17-9-4-5-10-18(17)29-21(22)23/h4-11,13-14,21H,12H2,1-3H3,(H,24,25)/t14-/m0/s1
InChIKeyFFVUKLKBFJNWLP-AWEZNQCLSA-N
MW407.41 g/mol
LogP4.51
Rot. Bonds9

About [(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate

[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate (PubChem CID 8957831) has the molecular formula C21H23F2NO5 and a molecular weight of 407.41 g/mol. Its IUPAC name is [(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate
PubChem CID8957831
Molecular FormulaC21H23F2NO5
Molecular Weight407.41 g/mol
Exact Mass407.15
IUPAC Name[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate
SMILESCC(C)COc1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2OC(F)F)c1
InChIInChI=1S/C21H23F2NO5/c1-13(2)12-27-16-8-6-7-15(11-16)20(26)28-14(3)19(25)24-17-9-4-5-10-18(17)29-21(22)23/h4-11,13-14,21H,12H2,1-3H3,(H,24,25)/t14-/m0/s1
InChIKeyFFVUKLKBFJNWLP-AWEZNQCLSA-N
XLogP4.51
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate
CID 46625288
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 46630049
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate
CID 9061188
[(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate
CID 8957800
N-[2-(difluoromethoxy)phenyl]-3-ethoxybenzamide
CID 934563
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712183
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(2-methylpropoxy)benzoate
CID 55423738
N-[2-(difluoromethoxy)phenyl]-3-propoxybenzamide
CID 2067465
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(difluoromethoxy)benzoate
CID 7701223
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(difluoromethoxy)benzoate
CID 7985251
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(difluoromethoxy)benzoate
CID 2512753
[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8976234

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate?
The IUPAC name of [(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate (CID 8957831) is [(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate.
What is the SMILES notation for [(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate?
The canonical SMILES for [(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate is CC(C)COc1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2OC(F)F)c1.
What is the InChIKey of [(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate?
The InChIKey is FFVUKLKBFJNWLP-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23F2NO5/c1-13(2)12-27-16-8-6-7-15(11-16)20(26)28-14(3)19(25)24-17-9-4-5-10-18(17)29-21(22)23/h4-11,13-14,21H,12H2,1-3H3,(H,24,25)/t14-/m0/s1.
What are the key properties of [(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate?
[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate has a molecular weight of 407.41 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate is sourced from PubChem (CID 8957831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).