2-[5-(oxan-4-yl)-1-benzofuran-2-yl]-1,3-benzoxazole-6-carboxylic acid

C21H17NO5 — CID 177195282

IUPAC2-[5-(oxan-4-yl)-1-benzofuran-2-yl]-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3cc4cc(C5CCOCC5)ccc4o3)oc2c1
InChIInChI=1S/C21H17NO5/c23-21(24)14-1-3-16-18(10-14)27-20(22-16)19-11-15-9-13(2-4-17(15)26-19)12-5-7-25-8-6-12/h1-4,9-12H,5-8H2,(H,23,24)
InChIKeyIUFJYAWFAARHQA-UHFFFAOYSA-N
MW363.37 g/mol
LogP4.83
Rot. Bonds3

About 2-[5-(oxan-4-yl)-1-benzofuran-2-yl]-1,3-benzoxazole-6-carboxylic acid

2-[5-(oxan-4-yl)-1-benzofuran-2-yl]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 177195282) has the molecular formula C21H17NO5 and a molecular weight of 363.37 g/mol. Its IUPAC name is 2-[5-(oxan-4-yl)-1-benzofuran-2-yl]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[5-(oxan-4-yl)-1-benzofuran-2-yl]-1,3-benzoxazole-6-carboxylic acid
PubChem CID177195282
Molecular FormulaC21H17NO5
Molecular Weight363.37 g/mol
Exact Mass363.11
IUPAC Name2-[5-(oxan-4-yl)-1-benzofuran-2-yl]-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3cc4cc(C5CCOCC5)ccc4o3)oc2c1
InChIInChI=1S/C21H17NO5/c23-21(24)14-1-3-16-18(10-14)27-20(22-16)19-11-15-9-13(2-4-17(15)26-19)12-5-7-25-8-6-12/h1-4,9-12H,5-8H2,(H,23,24)
InChIKeyIUFJYAWFAARHQA-UHFFFAOYSA-N
XLogP4.83
TPSA85.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(dimethylcarbamoyl)-1-benzofuran-2-yl]-1,3-benzoxazole-6-carboxylic acid
CID 177195284
2-(oxan-4-ylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116690769
1-[5-(oxan-4-yl)-1-benzofuran-2-yl]ethanone
CID 71305004
2-(4-aminophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 82363794
2-(3-methyl-1,2-oxazol-5-yl)-1,3-benzoxazole-6-carboxylic acid
CID 81357611
2-cyclohexyl-1,3-benzoxazole-6-carboxylic acid
CID 66771669
2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylic acid
CID 138543177
2-(3,4-dichlorophenyl)-1-benzofuran-5-carboxylic acid
CID 67551372
2-(4,5-dibromothiophen-2-yl)-1,3-benzoxazole-6-carboxylic acid
CID 81357319
2-(3,5-diamino-1-benzofuran-2-yl)-1,3-benzoxazole-6-carboxylic acid
CID 177195365
2-(2-methylphenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357419
2-(3,4-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 59626001

Frequently Asked Questions

What is the IUPAC name of 2-[5-(oxan-4-yl)-1-benzofuran-2-yl]-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-[5-(oxan-4-yl)-1-benzofuran-2-yl]-1,3-benzoxazole-6-carboxylic acid (CID 177195282) is 2-[5-(oxan-4-yl)-1-benzofuran-2-yl]-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-[5-(oxan-4-yl)-1-benzofuran-2-yl]-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-[5-(oxan-4-yl)-1-benzofuran-2-yl]-1,3-benzoxazole-6-carboxylic acid is O=C(O)c1ccc2nc(-c3cc4cc(C5CCOCC5)ccc4o3)oc2c1.
What is the InChIKey of 2-[5-(oxan-4-yl)-1-benzofuran-2-yl]-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is IUFJYAWFAARHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO5/c23-21(24)14-1-3-16-18(10-14)27-20(22-16)19-11-15-9-13(2-4-17(15)26-19)12-5-7-25-8-6-12/h1-4,9-12H,5-8H2,(H,23,24).
What are the key properties of 2-[5-(oxan-4-yl)-1-benzofuran-2-yl]-1,3-benzoxazole-6-carboxylic acid?
2-[5-(oxan-4-yl)-1-benzofuran-2-yl]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 363.37 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(oxan-4-yl)-1-benzofuran-2-yl]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 177195282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).