[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[4-(difluoromethoxy)phenyl]acetate

C20H21F2NO4 — CID 55423633

IUPAC[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[4-(difluoromethoxy)phenyl]acetate
SMILESCc1ccc(C)c(NC(=O)C(C)OC(=O)Cc2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C20H21F2NO4/c1-12-4-5-13(2)17(10-12)23-19(25)14(3)26-18(24)11-15-6-8-16(9-7-15)27-20(21)22/h4-10,14,20H,11H2,1-3H3,(H,23,25)
InChIKeyVCULQJYBXWYQMZ-UHFFFAOYSA-N
MW377.39 g/mol
LogP4.02
Rot. Bonds7

About [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[4-(difluoromethoxy)phenyl]acetate

[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[4-(difluoromethoxy)phenyl]acetate (PubChem CID 55423633) has the molecular formula C20H21F2NO4 and a molecular weight of 377.39 g/mol. Its IUPAC name is [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[4-(difluoromethoxy)phenyl]acetate.

Molecular Properties

Compound Name[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[4-(difluoromethoxy)phenyl]acetate
PubChem CID55423633
Molecular FormulaC20H21F2NO4
Molecular Weight377.39 g/mol
Exact Mass377.14
IUPAC Name[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[4-(difluoromethoxy)phenyl]acetate
SMILESCc1ccc(C)c(NC(=O)C(C)OC(=O)Cc2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C20H21F2NO4/c1-12-4-5-13(2)17(10-12)23-19(25)14(3)26-18(24)11-15-6-8-16(9-7-15)27-20(21)22/h4-10,14,20H,11H2,1-3H3,(H,23,25)
InChIKeyVCULQJYBXWYQMZ-UHFFFAOYSA-N
XLogP4.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate
CID 9063158
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8738271
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-(2-methoxy-5-methylphenyl)acetate
CID 9310634
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate
CID 9384094
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 8575763
(2R)-N-(2,5-dimethylphenyl)-2-(4-methoxyphenoxy)propanamide
CID 719385
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 46619200
(2S)-2-(4-bromophenoxy)-N-(2,5-dimethylphenyl)propanamide
CID 7376118
[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate
CID 9063100
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(3,4-dichlorophenyl)acetate
CID 55417635
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8563572
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8527103

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[4-(difluoromethoxy)phenyl]acetate?
The IUPAC name of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[4-(difluoromethoxy)phenyl]acetate (CID 55423633) is [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[4-(difluoromethoxy)phenyl]acetate.
What is the SMILES notation for [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[4-(difluoromethoxy)phenyl]acetate?
The canonical SMILES for [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[4-(difluoromethoxy)phenyl]acetate is Cc1ccc(C)c(NC(=O)C(C)OC(=O)Cc2ccc(OC(F)F)cc2)c1.
What is the InChIKey of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[4-(difluoromethoxy)phenyl]acetate?
The InChIKey is VCULQJYBXWYQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO4/c1-12-4-5-13(2)17(10-12)23-19(25)14(3)26-18(24)11-15-6-8-16(9-7-15)27-20(21)22/h4-10,14,20H,11H2,1-3H3,(H,23,25).
What are the key properties of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[4-(difluoromethoxy)phenyl]acetate?
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[4-(difluoromethoxy)phenyl]acetate has a molecular weight of 377.39 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[4-(difluoromethoxy)phenyl]acetate is sourced from PubChem (CID 55423633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).