(4-bromo-2-fluorophenyl) 3-methyl-1-benzofuran-2-carboxylate

C16H10BrFO3 — CID 7924585

IUPAC(4-bromo-2-fluorophenyl) 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)Oc2ccc(Br)cc2F)oc2ccccc12
InChIInChI=1S/C16H10BrFO3/c1-9-11-4-2-3-5-13(11)20-15(9)16(19)21-14-7-6-10(17)8-12(14)18/h2-8H,1H3
InChIKeyIIMLTECXNDGHQL-UHFFFAOYSA-N
MW349.16 g/mol
LogP4.86
Rot. Bonds2

About (4-bromo-2-fluorophenyl) 3-methyl-1-benzofuran-2-carboxylate

(4-bromo-2-fluorophenyl) 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 7924585) has the molecular formula C16H10BrFO3 and a molecular weight of 349.16 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl) 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl) 3-methyl-1-benzofuran-2-carboxylate
PubChem CID7924585
Molecular FormulaC16H10BrFO3
Molecular Weight349.16 g/mol
Exact Mass347.98
IUPAC Name(4-bromo-2-fluorophenyl) 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)Oc2ccc(Br)cc2F)oc2ccccc12
InChIInChI=1S/C16H10BrFO3/c1-9-11-4-2-3-5-13(11)20-15(9)16(19)21-14-7-6-10(17)8-12(14)18/h2-8H,1H3
InChIKeyIIMLTECXNDGHQL-UHFFFAOYSA-N
XLogP4.86
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.16
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-bromo-2-fluorophenyl) 3-methyl-1-benzofuran-2-carboxylate 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-bromo-4-chlorophenyl) 3-methyl-1-benzofuran-2-carboxylate
CID 7924282
(2-methoxyphenyl) 3-methyl-1-benzofuran-2-carboxylate
CID 8778402
(3,5-dimethylphenyl) 3-methyl-1-benzofuran-2-carboxylate
CID 7961129
(4-bromo-2-fluorophenyl) 5-bromofuran-2-carboxylate
CID 16551440
(4-chlorophenyl) 3-methyl-1-benzofuran-2-carboxylate
CID 7900850
(4-bromo-2-chlorophenyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7934889
3-(3-methyl-1-benzofuran-2-carbonyl)oxypropyl 3-methyl-1-benzofuran-2-carboxylate
CID 7571204
(2-bromophenyl)methyl 3-methyl-1-benzofuran-2-carboxylate
CID 7239384
[4-(2-methoxy-2-oxoethyl)phenyl] 3-methyl-1-benzofuran-2-carboxylate
CID 8868141
3-methyl-1-benzofuran-2-carboxylic acid
CID 600591
(4-chloronaphthalen-1-yl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7919949
N-(4-bromo-2-fluorophenyl)-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 9344702

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl) 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of (4-bromo-2-fluorophenyl) 3-methyl-1-benzofuran-2-carboxylate (CID 7924585) is (4-bromo-2-fluorophenyl) 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for (4-bromo-2-fluorophenyl) 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for (4-bromo-2-fluorophenyl) 3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)Oc2ccc(Br)cc2F)oc2ccccc12.
What is the InChIKey of (4-bromo-2-fluorophenyl) 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is IIMLTECXNDGHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrFO3/c1-9-11-4-2-3-5-13(11)20-15(9)16(19)21-14-7-6-10(17)8-12(14)18/h2-8H,1H3.
What are the key properties of (4-bromo-2-fluorophenyl) 3-methyl-1-benzofuran-2-carboxylate?
(4-bromo-2-fluorophenyl) 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 349.16 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl) 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7924585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).