[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate

C21H23F2NO5 — CID 8576307

IUPAC[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate
SMILESCCOc1cc(C(=O)O[C@@H](C)C(=O)Nc2c(C)cccc2C)ccc1OC(F)F
InChIInChI=1S/C21H23F2NO5/c1-5-27-17-11-15(9-10-16(17)29-21(22)23)20(26)28-14(4)19(25)24-18-12(2)7-6-8-13(18)3/h6-11,14,21H,5H2,1-4H3,(H,24,25)/t14-/m0/s1
InChIKeyDSENWAXMKSDHRX-AWEZNQCLSA-N
MW407.41 g/mol
LogP4.49
Rot. Bonds8

About [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate

[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate (PubChem CID 8576307) has the molecular formula C21H23F2NO5 and a molecular weight of 407.41 g/mol. Its IUPAC name is [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate
PubChem CID8576307
Molecular FormulaC21H23F2NO5
Molecular Weight407.41 g/mol
Exact Mass407.15
IUPAC Name[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate
SMILESCCOc1cc(C(=O)O[C@@H](C)C(=O)Nc2c(C)cccc2C)ccc1OC(F)F
InChIInChI=1S/C21H23F2NO5/c1-5-27-17-11-15(9-10-16(17)29-21(22)23)20(26)28-14(4)19(25)24-18-12(2)7-6-8-13(18)3/h6-11,14,21H,5H2,1-4H3,(H,24,25)/t14-/m0/s1
InChIKeyDSENWAXMKSDHRX-AWEZNQCLSA-N
XLogP4.49
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712183
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate
CID 55419385
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 8576332
(2S)-N-(2,6-dimethylphenyl)-2-(2-ethoxyphenoxy)propanamide
CID 40872944
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
CID 7569722
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 46619586
[2-(2,3-dimethylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712231
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194642
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7214372
[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 4257505
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7811489
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7903241

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate?
The IUPAC name of [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate (CID 8576307) is [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate.
What is the SMILES notation for [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate?
The canonical SMILES for [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate is CCOc1cc(C(=O)O[C@@H](C)C(=O)Nc2c(C)cccc2C)ccc1OC(F)F.
What is the InChIKey of [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate?
The InChIKey is DSENWAXMKSDHRX-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23F2NO5/c1-5-27-17-11-15(9-10-16(17)29-21(22)23)20(26)28-14(4)19(25)24-18-12(2)7-6-8-13(18)3/h6-11,14,21H,5H2,1-4H3,(H,24,25)/t14-/m0/s1.
What are the key properties of [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate?
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate has a molecular weight of 407.41 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate is sourced from PubChem (CID 8576307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).