[2-(2-ethoxyanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate

C17H15BrFNO4 — CID 9387802

IUPAC[2-(2-ethoxyanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
SMILESCCOc1ccccc1NC(=O)COC(=O)c1ccc(Br)cc1F
InChIInChI=1S/C17H15BrFNO4/c1-2-23-15-6-4-3-5-14(15)20-16(21)10-24-17(22)12-8-7-11(18)9-13(12)19/h3-9H,2,10H2,1H3,(H,20,21)
InChIKeyURLYETMAPQUUMR-UHFFFAOYSA-N
MW396.21 g/mol
LogP3.78
Rot. Bonds6

About [2-(2-ethoxyanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate

[2-(2-ethoxyanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate (PubChem CID 9387802) has the molecular formula C17H15BrFNO4 and a molecular weight of 396.21 g/mol. Its IUPAC name is [2-(2-ethoxyanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate.

Molecular Properties

Compound Name[2-(2-ethoxyanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
PubChem CID9387802
Molecular FormulaC17H15BrFNO4
Molecular Weight396.21 g/mol
Exact Mass395.02
IUPAC Name[2-(2-ethoxyanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
SMILESCCOc1ccccc1NC(=O)COC(=O)c1ccc(Br)cc1F
InChIInChI=1S/C17H15BrFNO4/c1-2-23-15-6-4-3-5-14(15)20-16(21)10-24-17(22)12-8-7-11(18)9-13(12)19/h3-9H,2,10H2,1H3,(H,20,21)
InChIKeyURLYETMAPQUUMR-UHFFFAOYSA-N
XLogP3.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.21
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-ethoxyanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149321
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387880
[2-(2-ethoxyanilino)-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7472435
[2-(2-ethoxyanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2616323
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387935
[2-(2-methoxyanilino)-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8629592
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387809
2-(4-bromo-2-tert-butylphenoxy)-N-(2-ethoxyphenyl)acetamide
CID 1184481
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 27981788
[2-(2-ethoxyanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 9140411
[2-(3-methylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387784
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-ethoxybenzoate
CID 2353347

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxyanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate?
The IUPAC name of [2-(2-ethoxyanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate (CID 9387802) is [2-(2-ethoxyanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate.
What is the SMILES notation for [2-(2-ethoxyanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate?
The canonical SMILES for [2-(2-ethoxyanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate is CCOc1ccccc1NC(=O)COC(=O)c1ccc(Br)cc1F.
What is the InChIKey of [2-(2-ethoxyanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate?
The InChIKey is URLYETMAPQUUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO4/c1-2-23-15-6-4-3-5-14(15)20-16(21)10-24-17(22)12-8-7-11(18)9-13(12)19/h3-9H,2,10H2,1H3,(H,20,21).
What are the key properties of [2-(2-ethoxyanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate?
[2-(2-ethoxyanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate has a molecular weight of 396.21 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate is sourced from PubChem (CID 9387802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).