4-methoxybutyl 7-bromo-5-methyl-1-benzofuran-2-carboxylate

C15H17BrO4 — CID 75456295

IUPAC4-methoxybutyl 7-bromo-5-methyl-1-benzofuran-2-carboxylate
SMILESCOCCCCOC(=O)c1cc2cc(C)cc(Br)c2o1
InChIInChI=1S/C15H17BrO4/c1-10-7-11-9-13(20-14(11)12(16)8-10)15(17)19-6-4-3-5-18-2/h7-9H,3-6H2,1-2H3
InChIKeyYLACRWJWDOLPRT-UHFFFAOYSA-N
MW341.20 g/mol
LogP4.09
Rot. Bonds6

About 4-methoxybutyl 7-bromo-5-methyl-1-benzofuran-2-carboxylate

4-methoxybutyl 7-bromo-5-methyl-1-benzofuran-2-carboxylate (PubChem CID 75456295) has the molecular formula C15H17BrO4 and a molecular weight of 341.20 g/mol. Its IUPAC name is 4-methoxybutyl 7-bromo-5-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name4-methoxybutyl 7-bromo-5-methyl-1-benzofuran-2-carboxylate
PubChem CID75456295
Molecular FormulaC15H17BrO4
Molecular Weight341.20 g/mol
Exact Mass340.03
IUPAC Name4-methoxybutyl 7-bromo-5-methyl-1-benzofuran-2-carboxylate
SMILESCOCCCCOC(=O)c1cc2cc(C)cc(Br)c2o1
InChIInChI=1S/C15H17BrO4/c1-10-7-11-9-13(20-14(11)12(16)8-10)15(17)19-6-4-3-5-18-2/h7-9H,3-6H2,1-2H3
InChIKeyYLACRWJWDOLPRT-UHFFFAOYSA-N
XLogP4.09
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.20
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)-ethylamino]acetic acid
CID 120519719
3-methoxypropyl 5-acetylfuran-2-carboxylate
CID 90295960
4-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoic acid
CID 120519414
2-(3-methoxypropoxy)ethyl 5-bromo-4-sulfamoylfuran-2-carboxylate
CID 103181676
ethyl 5-bromo-7-fluoro-1-benzofuran-2-carboxylate
CID 70977027
2-methoxyethyl 5-bromo-4-sulfamoylfuran-2-carboxylate
CID 65381468
2-[1-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)amino]cyclobutyl]acetic acid
CID 120521963
3-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)-propan-2-ylamino]propanoic acid
CID 120520019
pentyl 6,8-dibromo-2-oxochromene-3-carboxylate
CID 21236000
6-(5-bromofuran-2-carbonyl)oxyhexyl 5-bromofuran-2-carboxylate
CID 4926795
1-(7-bromo-5-methyl-1-benzofuran-2-yl)ethanamine
CID 65438612
7-bromo-5-methyl-N-(2-methyl-1,2,4-triazol-3-yl)-1-benzofuran-2-carboxamide
CID 75519580

Frequently Asked Questions

What is the IUPAC name of 4-methoxybutyl 7-bromo-5-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of 4-methoxybutyl 7-bromo-5-methyl-1-benzofuran-2-carboxylate (CID 75456295) is 4-methoxybutyl 7-bromo-5-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for 4-methoxybutyl 7-bromo-5-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for 4-methoxybutyl 7-bromo-5-methyl-1-benzofuran-2-carboxylate is COCCCCOC(=O)c1cc2cc(C)cc(Br)c2o1.
What is the InChIKey of 4-methoxybutyl 7-bromo-5-methyl-1-benzofuran-2-carboxylate?
The InChIKey is YLACRWJWDOLPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO4/c1-10-7-11-9-13(20-14(11)12(16)8-10)15(17)19-6-4-3-5-18-2/h7-9H,3-6H2,1-2H3.
What are the key properties of 4-methoxybutyl 7-bromo-5-methyl-1-benzofuran-2-carboxylate?
4-methoxybutyl 7-bromo-5-methyl-1-benzofuran-2-carboxylate has a molecular weight of 341.20 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxybutyl 7-bromo-5-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 75456295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).