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

C16H10BrClO3 — CID 7924282

IUPAC(2-bromo-4-chlorophenyl) 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)Oc2ccc(Cl)cc2Br)oc2ccccc12
InChIInChI=1S/C16H10BrClO3/c1-9-11-4-2-3-5-13(11)20-15(9)16(19)21-14-7-6-10(18)8-12(14)17/h2-8H,1H3
InChIKeyYLLCMRWXMLPZHV-UHFFFAOYSA-N
MW365.61 g/mol
LogP5.38
Rot. Bonds2

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

(2-bromo-4-chlorophenyl) 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 7924282) has the molecular formula C16H10BrClO3 and a molecular weight of 365.61 g/mol. Its IUPAC name is (2-bromo-4-chlorophenyl) 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(2-bromo-4-chlorophenyl) 3-methyl-1-benzofuran-2-carboxylate
PubChem CID7924282
Molecular FormulaC16H10BrClO3
Molecular Weight365.61 g/mol
Exact Mass363.95
IUPAC Name(2-bromo-4-chlorophenyl) 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)Oc2ccc(Cl)cc2Br)oc2ccccc12
InChIInChI=1S/C16H10BrClO3/c1-9-11-4-2-3-5-13(11)20-15(9)16(19)21-14-7-6-10(18)8-12(14)17/h2-8H,1H3
InChIKeyYLLCMRWXMLPZHV-UHFFFAOYSA-N
XLogP5.38
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.61
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2-fluorophenyl) 3-methyl-1-benzofuran-2-carboxylate
CID 7924585
(4-chlorophenyl) 3-methyl-1-benzofuran-2-carboxylate
CID 7900850
(2-methoxyphenyl) 3-methyl-1-benzofuran-2-carboxylate
CID 8778402
(3,5-dimethylphenyl) 3-methyl-1-benzofuran-2-carboxylate
CID 7961129
(4-chloronaphthalen-1-yl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7919949
(2-bromophenyl)methyl 3-methyl-1-benzofuran-2-carboxylate
CID 7239384
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7239266
(4-bromo-2-chlorophenyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7934889
(2-bromo-4-chlorophenyl) 6-methylpyridine-2-carboxylate
CID 31959599
3-(3-methyl-1-benzofuran-2-carbonyl)oxypropyl 3-methyl-1-benzofuran-2-carboxylate
CID 7571204
N'-(4-chloro-2-fluorobenzoyl)-3-methyl-1-benzofuran-2-carbohydrazide
CID 27163697
[4-(2-methoxy-2-oxoethyl)phenyl] 3-methyl-1-benzofuran-2-carboxylate
CID 8868141

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-chlorophenyl) 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of (2-bromo-4-chlorophenyl) 3-methyl-1-benzofuran-2-carboxylate (CID 7924282) is (2-bromo-4-chlorophenyl) 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for (2-bromo-4-chlorophenyl) 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for (2-bromo-4-chlorophenyl) 3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)Oc2ccc(Cl)cc2Br)oc2ccccc12.
What is the InChIKey of (2-bromo-4-chlorophenyl) 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is YLLCMRWXMLPZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrClO3/c1-9-11-4-2-3-5-13(11)20-15(9)16(19)21-14-7-6-10(18)8-12(14)17/h2-8H,1H3.
What are the key properties of (2-bromo-4-chlorophenyl) 3-methyl-1-benzofuran-2-carboxylate?
(2-bromo-4-chlorophenyl) 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 365.61 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-chlorophenyl) 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7924282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).