[2-(3-fluoroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate

C16H13BrFNO4 — CID 2524188

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

About [2-(3-fluoroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate

[2-(3-fluoroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate (PubChem CID 2524188) has the molecular formula C16H13BrFNO4 and a molecular weight of 382.19 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
PubChem CID2524188
Molecular FormulaC16H13BrFNO4
Molecular Weight382.19 g/mol
Exact Mass381.00
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)OCC(=O)Nc2cccc(F)c2)c1
InChIInChI=1S/C16H13BrFNO4/c1-22-12-5-6-14(17)13(8-12)16(21)23-9-15(20)19-11-4-2-3-10(18)7-11/h2-8H,9H2,1H3,(H,19,20)
InChIKeyVWVIZZBORLOTCM-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

Analyze [2-(3-fluoroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530910
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530967
[2-(3-methylanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8986974
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530860
[2-(3-methylanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7887503
[2-(3-fluoroanilino)-2-oxoethyl] 3,5-dibromo-4-hydroxybenzoate
CID 75433817
[2-(3-methoxyanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7586721
[2-(4-cyanoanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2531032
[2-(2-methylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530890
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2531023
[2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 42104493
[2-(3-methoxyanilino)-2-oxoethyl] 2-fluorobenzoate
CID 2427280

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate (CID 2524188) is [2-(3-fluoroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate is COc1ccc(Br)c(C(=O)OCC(=O)Nc2cccc(F)c2)c1.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The InChIKey is VWVIZZBORLOTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO4/c1-22-12-5-6-14(17)13(8-12)16(21)23-9-15(20)19-11-4-2-3-10(18)7-11/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
[2-(3-fluoroanilino)-2-oxoethyl] 2-bromo-5-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-fluoroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate is sourced from PubChem (CID 2524188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).