methyl 2-bromo-5-[1-(4-fluorophenyl)ethylcarbamoyl]benzoate

C17H15BrFNO3 — CID 123343466

IUPACmethyl 2-bromo-5-[1-(4-fluorophenyl)ethylcarbamoyl]benzoate
SMILESCOC(=O)c1cc(C(=O)NC(C)c2ccc(F)cc2)ccc1Br
InChIInChI=1S/C17H15BrFNO3/c1-10(11-3-6-13(19)7-4-11)20-16(21)12-5-8-15(18)14(9-12)17(22)23-2/h3-10H,1-2H3,(H,20,21)
InChIKeyTWMJPBFBGNAXLD-UHFFFAOYSA-N
MW380.21 g/mol
LogP3.87
Rot. Bonds4

About methyl 2-bromo-5-[1-(4-fluorophenyl)ethylcarbamoyl]benzoate

methyl 2-bromo-5-[1-(4-fluorophenyl)ethylcarbamoyl]benzoate (PubChem CID 123343466) has the molecular formula C17H15BrFNO3 and a molecular weight of 380.21 g/mol. Its IUPAC name is methyl 2-bromo-5-[1-(4-fluorophenyl)ethylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-5-[1-(4-fluorophenyl)ethylcarbamoyl]benzoate
PubChem CID123343466
Molecular FormulaC17H15BrFNO3
Molecular Weight380.21 g/mol
Exact Mass379.02
IUPAC Namemethyl 2-bromo-5-[1-(4-fluorophenyl)ethylcarbamoyl]benzoate
SMILESCOC(=O)c1cc(C(=O)NC(C)c2ccc(F)cc2)ccc1Br
InChIInChI=1S/C17H15BrFNO3/c1-10(11-3-6-13(19)7-4-11)20-16(21)12-5-8-15(18)14(9-12)17(22)23-2/h3-10H,1-2H3,(H,20,21)
InChIKeyTWMJPBFBGNAXLD-UHFFFAOYSA-N
XLogP3.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.21
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-bromo-5-[1-(4-fluorophenyl)ethylcarbamoyl]benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-[1-(4-fluorophenyl)ethylcarbamoyl]benzoate?
The IUPAC name of methyl 2-bromo-5-[1-(4-fluorophenyl)ethylcarbamoyl]benzoate (CID 123343466) is methyl 2-bromo-5-[1-(4-fluorophenyl)ethylcarbamoyl]benzoate.
What is the SMILES notation for methyl 2-bromo-5-[1-(4-fluorophenyl)ethylcarbamoyl]benzoate?
The canonical SMILES for methyl 2-bromo-5-[1-(4-fluorophenyl)ethylcarbamoyl]benzoate is COC(=O)c1cc(C(=O)NC(C)c2ccc(F)cc2)ccc1Br.
What is the InChIKey of methyl 2-bromo-5-[1-(4-fluorophenyl)ethylcarbamoyl]benzoate?
The InChIKey is TWMJPBFBGNAXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO3/c1-10(11-3-6-13(19)7-4-11)20-16(21)12-5-8-15(18)14(9-12)17(22)23-2/h3-10H,1-2H3,(H,20,21).
What are the key properties of methyl 2-bromo-5-[1-(4-fluorophenyl)ethylcarbamoyl]benzoate?
methyl 2-bromo-5-[1-(4-fluorophenyl)ethylcarbamoyl]benzoate has a molecular weight of 380.21 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-[1-(4-fluorophenyl)ethylcarbamoyl]benzoate is sourced from PubChem (CID 123343466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).