5-[(4-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid

C17H13BrO4 — CID 988878

IUPAC5-[(4-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
SMILESCc1oc2ccc(OCc3ccc(Br)cc3)cc2c1C(=O)O
InChIInChI=1S/C17H13BrO4/c1-10-16(17(19)20)14-8-13(6-7-15(14)22-10)21-9-11-2-4-12(18)5-3-11/h2-8H,9H2,1H3,(H,19,20)
InChIKeyNXYCLZDDICDAQU-UHFFFAOYSA-N
MW361.19 g/mol
LogP4.78
Rot. Bonds4

About 5-[(4-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid

5-[(4-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid (PubChem CID 988878) has the molecular formula C17H13BrO4 and a molecular weight of 361.19 g/mol. Its IUPAC name is 5-[(4-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
PubChem CID988878
Molecular FormulaC17H13BrO4
Molecular Weight361.19 g/mol
Exact Mass360.00
IUPAC Name5-[(4-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
SMILESCc1oc2ccc(OCc3ccc(Br)cc3)cc2c1C(=O)O
InChIInChI=1S/C17H13BrO4/c1-10-16(17(19)20)14-8-13(6-7-15(14)22-10)21-9-11-2-4-12(18)5-3-11/h2-8H,9H2,1H3,(H,19,20)
InChIKeyNXYCLZDDICDAQU-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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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid?
The IUPAC name of 5-[(4-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid (CID 988878) is 5-[(4-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 5-[(4-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 5-[(4-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid is Cc1oc2ccc(OCc3ccc(Br)cc3)cc2c1C(=O)O.
What is the InChIKey of 5-[(4-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid?
The InChIKey is NXYCLZDDICDAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrO4/c1-10-16(17(19)20)14-8-13(6-7-15(14)22-10)21-9-11-2-4-12(18)5-3-11/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of 5-[(4-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid?
5-[(4-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-[(4-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 988878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).