[2-(3-bromoanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate

C16H13BrFNO4 — CID 7991384

IUPAC[2-(3-bromoanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2cccc(Br)c2)cc1F
InChIInChI=1S/C16H13BrFNO4/c1-22-14-6-5-10(7-13(14)18)16(21)23-9-15(20)19-12-4-2-3-11(17)8-12/h2-8H,9H2,1H3,(H,19,20)
InChIKeyYCAYUIFZWKXHEY-UHFFFAOYSA-N
MW382.19 g/mol
LogP3.39
Rot. Bonds5

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

[2-(3-bromoanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate (PubChem CID 7991384) has the molecular formula C16H13BrFNO4 and a molecular weight of 382.19 g/mol. Its IUPAC name is [2-(3-bromoanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name[2-(3-bromoanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
PubChem CID7991384
Molecular FormulaC16H13BrFNO4
Molecular Weight382.19 g/mol
Exact Mass381.00
IUPAC Name[2-(3-bromoanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2cccc(Br)c2)cc1F
InChIInChI=1S/C16H13BrFNO4/c1-22-14-6-5-10(7-13(14)18)16(21)23-9-15(20)19-12-4-2-3-11(17)8-12/h2-8H,9H2,1H3,(H,19,20)
InChIKeyYCAYUIFZWKXHEY-UHFFFAOYSA-N
XLogP3.39
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.19
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991388
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 8702259
[2-(4-ethylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991360
[2-(3-bromoanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2516602
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 8540649
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 7647849
[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-fluoro-4-methoxybenzoate
CID 7522974
[2-(3-bromoanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628239
[2-(3-methylanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 53269959
ethyl 3-[(3-fluoro-4-methoxybenzoyl)amino]benzoate
CID 9228357
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-bromobenzoate
CID 2495357
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-fluoro-4-methoxybenzoate
CID 7991426

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate?
The IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate (CID 7991384) is [2-(3-bromoanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate.
What is the SMILES notation for [2-(3-bromoanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate?
The canonical SMILES for [2-(3-bromoanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)Nc2cccc(Br)c2)cc1F.
What is the InChIKey of [2-(3-bromoanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate?
The InChIKey is YCAYUIFZWKXHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO4/c1-22-14-6-5-10(7-13(14)18)16(21)23-9-15(20)19-12-4-2-3-11(17)8-12/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of [2-(3-bromoanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate?
[2-(3-bromoanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate has a molecular weight of 382.19 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromoanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate is sourced from PubChem (CID 7991384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).