[2-(3-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate

C17H15F2NO4 — CID 2612551

IUPAC[2-(3-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
SMILESCc1cccc(NC(=O)COC(=O)c2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C17H15F2NO4/c1-11-3-2-4-13(9-11)20-15(21)10-23-16(22)12-5-7-14(8-6-12)24-17(18)19/h2-9,17H,10H2,1H3,(H,20,21)
InChIKeyFRUXXWUJQRNTKB-UHFFFAOYSA-N
MW335.31 g/mol
LogP3.39
Rot. Bonds6

About [2-(3-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate

[2-(3-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate (PubChem CID 2612551) has the molecular formula C17H15F2NO4 and a molecular weight of 335.31 g/mol. Its IUPAC name is [2-(3-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-(3-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
PubChem CID2612551
Molecular FormulaC17H15F2NO4
Molecular Weight335.31 g/mol
Exact Mass335.10
IUPAC Name[2-(3-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
SMILESCc1cccc(NC(=O)COC(=O)c2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C17H15F2NO4/c1-11-3-2-4-13(9-11)20-15(21)10-23-16(22)12-5-7-14(8-6-12)24-17(18)19/h2-9,17H,10H2,1H3,(H,20,21)
InChIKeyFRUXXWUJQRNTKB-UHFFFAOYSA-N
XLogP3.39
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-methylanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 2512864
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2613656
[2-(3-methylanilino)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
CID 7373696
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-ethoxybenzoate
CID 8580671
[2-(3-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7588243
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7274917
[2-(methylamino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7569623
[2-(3-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753162
[2-(3-methylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628228
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 2512945
[2-(3-methylanilino)-2-oxoethyl] 3-iodobenzoate
CID 2555783
ethyl 3-[[4-(difluoromethoxy)benzoyl]amino]benzoate
CID 31420731

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate?
The IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate (CID 2612551) is [2-(3-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate.
What is the SMILES notation for [2-(3-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate?
The canonical SMILES for [2-(3-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate is Cc1cccc(NC(=O)COC(=O)c2ccc(OC(F)F)cc2)c1.
What is the InChIKey of [2-(3-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate?
The InChIKey is FRUXXWUJQRNTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO4/c1-11-3-2-4-13(9-11)20-15(21)10-23-16(22)12-5-7-14(8-6-12)24-17(18)19/h2-9,17H,10H2,1H3,(H,20,21).
What are the key properties of [2-(3-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate?
[2-(3-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate has a molecular weight of 335.31 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate is sourced from PubChem (CID 2612551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).