5-[(3-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid

C17H13BrO4 — CID 979577

IUPAC5-[(3-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
SMILESCc1oc2ccc(OCc3cccc(Br)c3)cc2c1C(=O)O
InChIInChI=1S/C17H13BrO4/c1-10-16(17(19)20)14-8-13(5-6-15(14)22-10)21-9-11-3-2-4-12(18)7-11/h2-8H,9H2,1H3,(H,19,20)
InChIKeyMHCAJMYMPCSIRY-UHFFFAOYSA-N
MW361.19 g/mol
LogP4.78
Rot. Bonds4

About 5-[(3-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid

5-[(3-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid (PubChem CID 979577) has the molecular formula C17H13BrO4 and a molecular weight of 361.19 g/mol. Its IUPAC name is 5-[(3-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
PubChem CID979577
Molecular FormulaC17H13BrO4
Molecular Weight361.19 g/mol
Exact Mass360.00
IUPAC Name5-[(3-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
SMILESCc1oc2ccc(OCc3cccc(Br)c3)cc2c1C(=O)O
InChIInChI=1S/C17H13BrO4/c1-10-16(17(19)20)14-8-13(5-6-15(14)22-10)21-9-11-3-2-4-12(18)7-11/h2-8H,9H2,1H3,(H,19,20)
InChIKeyMHCAJMYMPCSIRY-UHFFFAOYSA-N
XLogP4.78
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.19
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3-methoxyphenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 163379683
5-[(2,6-dichlorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 988870
5-[(4-bromophenyl)methoxy]-2-phenyl-1-benzofuran-3-carboxylic acid
CID 1185464
2-phenyl-5-phenylmethoxy-1-benzofuran-3-carboxylic acid
CID 696231
ethyl 5-[(3-chlorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 702026
ethane;2-methyl-5-[(1-methyl-6-oxo-2-pyridinyl)methoxy]-1-benzofuran-3-carboxylic acid
CID 163380500
5-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 163380318
methyl 2-methyl-5-[(3-nitrophenyl)methoxy]-1-benzofuran-3-carboxylate
CID 700014
2-methyl-5-[(6-methylpyridazin-3-yl)methoxy]-1-benzofuran-3-carboxylic acid
CID 163380674
2-methyl-N-methylsulfonyl-5-phenylmethoxy-1-benzofuran-3-carboxamide
CID 163379631
[2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
CID 4729635
5-[(2,4-dimethyl-1,3-thiazol-5-yl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 163380571

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid?
The IUPAC name of 5-[(3-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid (CID 979577) is 5-[(3-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 5-[(3-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 5-[(3-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid is Cc1oc2ccc(OCc3cccc(Br)c3)cc2c1C(=O)O.
What is the InChIKey of 5-[(3-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid?
The InChIKey is MHCAJMYMPCSIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrO4/c1-10-16(17(19)20)14-8-13(5-6-15(14)22-10)21-9-11-3-2-4-12(18)7-11/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of 5-[(3-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid?
5-[(3-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid has a molecular weight of 361.19 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 979577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).