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

C17H15BrFNO4 — CID 7991388

IUPAC[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccc(Br)c(C)c2)cc1F
InChIInChI=1S/C17H15BrFNO4/c1-10-7-12(4-5-13(10)18)20-16(21)9-24-17(22)11-3-6-15(23-2)14(19)8-11/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyFWTRJURVJIHHQL-UHFFFAOYSA-N
MW396.21 g/mol
LogP3.70
Rot. Bonds5

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

[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate (PubChem CID 7991388) has the molecular formula C17H15BrFNO4 and a molecular weight of 396.21 g/mol. Its IUPAC name is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
PubChem CID7991388
Molecular FormulaC17H15BrFNO4
Molecular Weight396.21 g/mol
Exact Mass395.02
IUPAC Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccc(Br)c(C)c2)cc1F
InChIInChI=1S/C17H15BrFNO4/c1-10-7-12(4-5-13(10)18)20-16(21)9-24-17(22)11-3-6-15(23-2)14(19)8-11/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyFWTRJURVJIHHQL-UHFFFAOYSA-N
XLogP3.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.21
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-bromoanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991384
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 8702259
[2-(4-ethylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991360
[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-fluoro-4-methoxybenzoate
CID 7522974
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 8540649
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 4234915
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 18195720
[2-(4-butylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 8702354
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-fluorobenzoate
CID 2512939
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7210798
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-fluoro-4-methoxybenzoate
CID 7991426
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-4-fluorobenzoate
CID 46859616

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate?
The IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate (CID 7991388) is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate.
What is the SMILES notation for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate?
The canonical SMILES for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)Nc2ccc(Br)c(C)c2)cc1F.
What is the InChIKey of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate?
The InChIKey is FWTRJURVJIHHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO4/c1-10-7-12(4-5-13(10)18)20-16(21)9-24-17(22)11-3-6-15(23-2)14(19)8-11/h3-8H,9H2,1-2H3,(H,20,21).
What are the key properties of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate?
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate has a molecular weight of 396.21 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate is sourced from PubChem (CID 7991388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).