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

C22H15BrO4 — CID 1185464

IUPAC5-[(4-bromophenyl)methoxy]-2-phenyl-1-benzofuran-3-carboxylic acid
SMILESO=C(O)c1c(-c2ccccc2)oc2ccc(OCc3ccc(Br)cc3)cc12
InChIInChI=1S/C22H15BrO4/c23-16-8-6-14(7-9-16)13-26-17-10-11-19-18(12-17)20(22(24)25)21(27-19)15-4-2-1-3-5-15/h1-12H,13H2,(H,24,25)
InChIKeyYAIJXSLQRXOJBI-UHFFFAOYSA-N
MW423.26 g/mol
LogP6.14
Rot. Bonds5

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

5-[(4-bromophenyl)methoxy]-2-phenyl-1-benzofuran-3-carboxylic acid (PubChem CID 1185464) has the molecular formula C22H15BrO4 and a molecular weight of 423.26 g/mol. Its IUPAC name is 5-[(4-bromophenyl)methoxy]-2-phenyl-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4-bromophenyl)methoxy]-2-phenyl-1-benzofuran-3-carboxylic acid
PubChem CID1185464
Molecular FormulaC22H15BrO4
Molecular Weight423.26 g/mol
Exact Mass422.02
IUPAC Name5-[(4-bromophenyl)methoxy]-2-phenyl-1-benzofuran-3-carboxylic acid
SMILESO=C(O)c1c(-c2ccccc2)oc2ccc(OCc3ccc(Br)cc3)cc12
InChIInChI=1S/C22H15BrO4/c23-16-8-6-14(7-9-16)13-26-17-10-11-19-18(12-17)20(22(24)25)21(27-19)15-4-2-1-3-5-15/h1-12H,13H2,(H,24,25)
InChIKeyYAIJXSLQRXOJBI-UHFFFAOYSA-N
XLogP6.14
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.26
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenyl-5-phenylmethoxy-1-benzofuran-3-carboxylic acid
CID 696231
2-phenyl-5-propoxy-1-benzofuran-3-carboxylic acid
CID 142773604
5-[(3-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 979577
5-[(3-fluorophenyl)methoxy]-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylic acid
CID 70688323
5-[(2,6-difluorophenyl)methoxy]-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylic acid
CID 70692505
[2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
CID 6126448
ethyl 5-hydroxy-2-(4-phenylmethoxyphenyl)-1-benzofuran-3-carboxylate
CID 68682648
ethyl 5-[[3-[hydroxy(oxido)amino]phenyl]methoxy]-2-phenyl-1-benzofuran-3-carboxylate
CID 163177086
5-[(3-methoxyphenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 163379683
1-methyl-4-(2-phenyl-5-phenylmethoxy-1-benzofuran-3-yl)piperazine
CID 13020578
2-amino-5-[(4-bromophenyl)methoxy]benzoic acid
CID 82824687
2-methyl-N-methylsulfonyl-5-phenylmethoxy-1-benzofuran-3-carboxamide
CID 163379631

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)methoxy]-2-phenyl-1-benzofuran-3-carboxylic acid?
The IUPAC name of 5-[(4-bromophenyl)methoxy]-2-phenyl-1-benzofuran-3-carboxylic acid (CID 1185464) is 5-[(4-bromophenyl)methoxy]-2-phenyl-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 5-[(4-bromophenyl)methoxy]-2-phenyl-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 5-[(4-bromophenyl)methoxy]-2-phenyl-1-benzofuran-3-carboxylic acid is O=C(O)c1c(-c2ccccc2)oc2ccc(OCc3ccc(Br)cc3)cc12.
What is the InChIKey of 5-[(4-bromophenyl)methoxy]-2-phenyl-1-benzofuran-3-carboxylic acid?
The InChIKey is YAIJXSLQRXOJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrO4/c23-16-8-6-14(7-9-16)13-26-17-10-11-19-18(12-17)20(22(24)25)21(27-19)15-4-2-1-3-5-15/h1-12H,13H2,(H,24,25).
What are the key properties of 5-[(4-bromophenyl)methoxy]-2-phenyl-1-benzofuran-3-carboxylic acid?
5-[(4-bromophenyl)methoxy]-2-phenyl-1-benzofuran-3-carboxylic acid has a molecular weight of 423.26 g/mol, XLogP of 6.14, 5 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-phenyl-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 1185464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).