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

C17H15F2NO4 — CID 2512864

IUPAC[2-(3-methylanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate
SMILESCc1cccc(NC(=O)COC(=O)c2cccc(OC(F)F)c2)c1
InChIInChI=1S/C17H15F2NO4/c1-11-4-2-6-13(8-11)20-15(21)10-23-16(22)12-5-3-7-14(9-12)24-17(18)19/h2-9,17H,10H2,1H3,(H,20,21)
InChIKeyGWGMJSLBWROLQF-UHFFFAOYSA-N
MW335.31 g/mol
LogP3.39
Rot. Bonds6

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

[2-(3-methylanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate (PubChem CID 2512864) has the molecular formula C17H15F2NO4 and a molecular weight of 335.31 g/mol. Its IUPAC name is [2-(3-methylanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-(3-methylanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate
PubChem CID2512864
Molecular FormulaC17H15F2NO4
Molecular Weight335.31 g/mol
Exact Mass335.10
IUPAC Name[2-(3-methylanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate
SMILESCc1cccc(NC(=O)COC(=O)c2cccc(OC(F)F)c2)c1
InChIInChI=1S/C17H15F2NO4/c1-11-4-2-6-13(8-11)20-15(21)10-23-16(22)12-5-3-7-14(9-12)24-17(18)19/h2-9,17H,10H2,1H3,(H,20,21)
InChIKeyGWGMJSLBWROLQF-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] 4-(difluoromethoxy)benzoate
CID 2612551
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 2512945
[2-(3-methylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628228
[2-(3-methylanilino)-2-oxoethyl] 3-iodobenzoate
CID 2555783
[2-(tert-butylamino)-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 2693137
methyl 2-[[2-[3-(difluoromethoxy)benzoyl]oxyacetyl]amino]benzoate
CID 2512926
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-methylbenzoate
CID 2562809
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 16522070
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 2512889
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-methylbenzoate
CID 27893664
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-methylbenzoate
CID 2563049
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 7985319

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate?
The IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate (CID 2512864) is [2-(3-methylanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate.
What is the SMILES notation for [2-(3-methylanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate?
The canonical SMILES for [2-(3-methylanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate is Cc1cccc(NC(=O)COC(=O)c2cccc(OC(F)F)c2)c1.
What is the InChIKey of [2-(3-methylanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate?
The InChIKey is GWGMJSLBWROLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO4/c1-11-4-2-6-13(8-11)20-15(21)10-23-16(22)12-5-3-7-14(9-12)24-17(18)19/h2-9,17H,10H2,1H3,(H,20,21).
What are the key properties of [2-(3-methylanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate?
[2-(3-methylanilino)-2-oxoethyl] 3-(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] 3-(difluoromethoxy)benzoate is sourced from PubChem (CID 2512864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).