[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate

C17H15F2NO4 — CID 18195720

IUPAC[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2cc(F)ccc2C)cc1F
InChIInChI=1S/C17H15F2NO4/c1-10-3-5-12(18)8-14(10)20-16(21)9-24-17(22)11-4-6-15(23-2)13(19)7-11/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyWYHKWFFQYPIDAP-UHFFFAOYSA-N
MW335.31 g/mol
LogP3.08
Rot. Bonds5

About [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate

[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate (PubChem CID 18195720) has the molecular formula C17H15F2NO4 and a molecular weight of 335.31 g/mol. Its IUPAC name is [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
PubChem CID18195720
Molecular FormulaC17H15F2NO4
Molecular Weight335.31 g/mol
Exact Mass335.10
IUPAC Name[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2cc(F)ccc2C)cc1F
InChIInChI=1S/C17H15F2NO4/c1-10-3-5-12(18)8-14(10)20-16(21)9-24-17(22)11-4-6-15(23-2)13(19)7-11/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyWYHKWFFQYPIDAP-UHFFFAOYSA-N
XLogP3.08
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 4-methoxybenzoate
CID 2510209
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-fluoro-4-methoxybenzoate
CID 7991426
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7522917
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 2507285
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571518
[2-oxo-2-(2-phenoxyanilino)ethyl] 3-fluoro-4-methoxybenzoate
CID 8702272
methyl 3-[[2-(5-fluoro-2-methylbenzoyl)oxyacetyl]amino]-4-methylbenzoate
CID 17392365
[2-(4-ethylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991360
ethyl 3-[(3-fluoro-4-methoxybenzoyl)amino]-4-methylbenzoate
CID 100612781
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991388
[2-(2-methylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386498
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 18085341

Frequently Asked Questions

What is the IUPAC name of [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate?
The IUPAC name of [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate (CID 18195720) is [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate.
What is the SMILES notation for [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate?
The canonical SMILES for [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)Nc2cc(F)ccc2C)cc1F.
What is the InChIKey of [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate?
The InChIKey is WYHKWFFQYPIDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO4/c1-10-3-5-12(18)8-14(10)20-16(21)9-24-17(22)11-4-6-15(23-2)13(19)7-11/h3-8H,9H2,1-2H3,(H,20,21).
What are the key properties of [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate?
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate has a molecular weight of 335.31 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate is sourced from PubChem (CID 18195720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).