2-(3-amino-7-methyl-1-benzofuran-2-yl)-1,3-benzoxazole-6-carboxylic acid

C17H12N2O4 — CID 177195263

IUPAC2-(3-amino-7-methyl-1-benzofuran-2-yl)-1,3-benzoxazole-6-carboxylic acid
SMILESCc1cccc2c(N)c(-c3nc4ccc(C(=O)O)cc4o3)oc12
InChIInChI=1S/C17H12N2O4/c1-8-3-2-4-10-13(18)15(23-14(8)10)16-19-11-6-5-9(17(20)21)7-12(11)22-16/h2-7H,18H2,1H3,(H,20,21)
InChIKeyMXUWMSORHVZUKF-UHFFFAOYSA-N
MW308.29 g/mol
LogP3.83
Rot. Bonds2

About 2-(3-amino-7-methyl-1-benzofuran-2-yl)-1,3-benzoxazole-6-carboxylic acid

2-(3-amino-7-methyl-1-benzofuran-2-yl)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 177195263) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is 2-(3-amino-7-methyl-1-benzofuran-2-yl)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(3-amino-7-methyl-1-benzofuran-2-yl)-1,3-benzoxazole-6-carboxylic acid
PubChem CID177195263
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Name2-(3-amino-7-methyl-1-benzofuran-2-yl)-1,3-benzoxazole-6-carboxylic acid
SMILESCc1cccc2c(N)c(-c3nc4ccc(C(=O)O)cc4o3)oc12
InChIInChI=1S/C17H12N2O4/c1-8-3-2-4-10-13(18)15(23-14(8)10)16-19-11-6-5-9(17(20)21)7-12(11)22-16/h2-7H,18H2,1H3,(H,20,21)
InChIKeyMXUWMSORHVZUKF-UHFFFAOYSA-N
XLogP3.83
TPSA102.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-(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-(2-methyl-1,3-thiazol-4-yl)-1,3-benzoxazole-6-carboxylic acid
CID 81357317
2-(2-bromo-6-fluorophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 114561381
2-(4-ethylphenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358248
2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylic acid
CID 138543177
2-(4-bromo-2,6-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81339927
2-(3,4-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 59626001
3-(6-chloro-1,3-benzoxazol-2-yl)benzoic acid
CID 81434008
3-aminobenzoic acid;3-(1,3-benzoxazol-2-yl)aniline
CID 142801816

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-7-methyl-1-benzofuran-2-yl)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(3-amino-7-methyl-1-benzofuran-2-yl)-1,3-benzoxazole-6-carboxylic acid (CID 177195263) is 2-(3-amino-7-methyl-1-benzofuran-2-yl)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(3-amino-7-methyl-1-benzofuran-2-yl)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(3-amino-7-methyl-1-benzofuran-2-yl)-1,3-benzoxazole-6-carboxylic acid is Cc1cccc2c(N)c(-c3nc4ccc(C(=O)O)cc4o3)oc12.
What is the InChIKey of 2-(3-amino-7-methyl-1-benzofuran-2-yl)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is MXUWMSORHVZUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4/c1-8-3-2-4-10-13(18)15(23-14(8)10)16-19-11-6-5-9(17(20)21)7-12(11)22-16/h2-7H,18H2,1H3,(H,20,21).
What are the key properties of 2-(3-amino-7-methyl-1-benzofuran-2-yl)-1,3-benzoxazole-6-carboxylic acid?
2-(3-amino-7-methyl-1-benzofuran-2-yl)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 308.29 g/mol, XLogP of 3.83, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-7-methyl-1-benzofuran-2-yl)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 177195263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).