(4-bromo-2-chlorophenyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate

C17H12BrClO4 — CID 7934889

IUPAC(4-bromo-2-chlorophenyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccc2oc(C(=O)Oc3ccc(Br)cc3Cl)c(C)c2c1
InChIInChI=1S/C17H12BrClO4/c1-9-12-8-11(21-2)4-6-14(12)22-16(9)17(20)23-15-5-3-10(18)7-13(15)19/h3-8H,1-2H3
InChIKeyPOHFGTXXFUNYJA-UHFFFAOYSA-N
MW395.64 g/mol
LogP5.38
Rot. Bonds3

About (4-bromo-2-chlorophenyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate

(4-bromo-2-chlorophenyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 7934889) has the molecular formula C17H12BrClO4 and a molecular weight of 395.64 g/mol. Its IUPAC name is (4-bromo-2-chlorophenyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(4-bromo-2-chlorophenyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
PubChem CID7934889
Molecular FormulaC17H12BrClO4
Molecular Weight395.64 g/mol
Exact Mass393.96
IUPAC Name(4-bromo-2-chlorophenyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccc2oc(C(=O)Oc3ccc(Br)cc3Cl)c(C)c2c1
InChIInChI=1S/C17H12BrClO4/c1-9-12-8-11(21-2)4-6-14(12)22-16(9)17(20)23-15-5-3-10(18)7-13(15)19/h3-8H,1-2H3
InChIKeyPOHFGTXXFUNYJA-UHFFFAOYSA-N
XLogP5.38
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.64
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-chloronaphthalen-1-yl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7919949
(4-chlorophenyl)methyl 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7186927
(4-bromothiophen-2-yl)-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 107355101
(3-methyl-4-propan-2-ylphenyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7927177
(2-oxochromen-7-yl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8921115
(4-bromo-2-fluorophenyl) 3-methyl-1-benzofuran-2-carboxylate
CID 7924585
(5-bromo-3-methyl-1-benzofuran-2-yl)-(3,4-dichlorophenyl)methanone
CID 2767305
(2-bromo-4-chlorophenyl) 3-methyl-1-benzofuran-2-carboxylate
CID 7924282
N-(3-chloro-4-methylphenyl)-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 2679149
5-bromo-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 2085590
butyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 78915211
methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate;methyl 5-cyano-3-methyl-1-benzofuran-2-carboxylate
CID 159710350

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-chlorophenyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of (4-bromo-2-chlorophenyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate (CID 7934889) is (4-bromo-2-chlorophenyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for (4-bromo-2-chlorophenyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for (4-bromo-2-chlorophenyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate is COc1ccc2oc(C(=O)Oc3ccc(Br)cc3Cl)c(C)c2c1.
What is the InChIKey of (4-bromo-2-chlorophenyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is POHFGTXXFUNYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClO4/c1-9-12-8-11(21-2)4-6-14(12)22-16(9)17(20)23-15-5-3-10(18)7-13(15)19/h3-8H,1-2H3.
What are the key properties of (4-bromo-2-chlorophenyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
(4-bromo-2-chlorophenyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 395.64 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-chlorophenyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7934889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).