[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate

C20H21F2NO6 — CID 7712183

IUPAC[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate
SMILESCCOc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2OC)ccc1OC(F)F
InChIInChI=1S/C20H21F2NO6/c1-4-27-17-11-13(9-10-16(17)29-20(21)22)19(25)28-12(2)18(24)23-14-7-5-6-8-15(14)26-3/h5-12,20H,4H2,1-3H3,(H,23,24)/t12-/m0/s1
InChIKeyYMMLDROPXLYIQO-LBPRGKRZSA-N
MW409.39 g/mol
LogP3.88
Rot. Bonds9

About [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate (PubChem CID 7712183) has the molecular formula C20H21F2NO6 and a molecular weight of 409.39 g/mol. Its IUPAC name is [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate
PubChem CID7712183
Molecular FormulaC20H21F2NO6
Molecular Weight409.39 g/mol
Exact Mass409.13
IUPAC Name[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate
SMILESCCOc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2OC)ccc1OC(F)F
InChIInChI=1S/C20H21F2NO6/c1-4-27-17-11-13(9-10-16(17)29-20(21)22)19(25)28-12(2)18(24)23-14-7-5-6-8-15(14)26-3/h5-12,20H,4H2,1-3H3,(H,23,24)/t12-/m0/s1
InChIKeyYMMLDROPXLYIQO-LBPRGKRZSA-N
XLogP3.88
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(2-methoxyanilino)-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-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 8576307
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate
CID 42900448
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate
CID 30198862
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 2629891
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 8708079
(2R)-2-(4-acetyl-2-methoxyphenoxy)-N-(2-ethoxyphenyl)propanamide
CID 8730577
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 46630049
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 8708096
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 4103293
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7903241
[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate
CID 8957831
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 8576332

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate?
The IUPAC name of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate (CID 7712183) is [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate.
What is the SMILES notation for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate?
The canonical SMILES for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate is CCOc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2OC)ccc1OC(F)F.
What is the InChIKey of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate?
The InChIKey is YMMLDROPXLYIQO-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21F2NO6/c1-4-27-17-11-13(9-10-16(17)29-20(21)22)19(25)28-12(2)18(24)23-14-7-5-6-8-15(14)26-3/h5-12,20H,4H2,1-3H3,(H,23,24)/t12-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate?
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate has a molecular weight of 409.39 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate is sourced from PubChem (CID 7712183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).