3-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-1,2-oxazole-5-carboxylic acid

C14H12ClNO4 — CID 117473796

IUPAC3-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-1,2-oxazole-5-carboxylic acid
SMILESCC1(C)Cc2cc(-c3cc(C(=O)O)on3)cc(Cl)c2O1
InChIInChI=1S/C14H12ClNO4/c1-14(2)6-8-3-7(4-9(15)12(8)19-14)10-5-11(13(17)18)20-16-10/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyBAIGFYDBIDLGSR-UHFFFAOYSA-N
MW293.71 g/mol
LogP3.41
Rot. Bonds2

About 3-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-1,2-oxazole-5-carboxylic acid

3-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-1,2-oxazole-5-carboxylic acid (PubChem CID 117473796) has the molecular formula C14H12ClNO4 and a molecular weight of 293.71 g/mol. Its IUPAC name is 3-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-1,2-oxazole-5-carboxylic acid
PubChem CID117473796
Molecular FormulaC14H12ClNO4
Molecular Weight293.71 g/mol
Exact Mass293.05
IUPAC Name3-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-1,2-oxazole-5-carboxylic acid
SMILESCC1(C)Cc2cc(-c3cc(C(=O)O)on3)cc(Cl)c2O1
InChIInChI=1S/C14H12ClNO4/c1-14(2)6-8-3-7(4-9(15)12(8)19-14)10-5-11(13(17)18)20-16-10/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyBAIGFYDBIDLGSR-UHFFFAOYSA-N
XLogP3.41
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-1,2-oxazole-5-carboxylic acid
CID 117476311
4-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-1,2-oxazol-5-amine
CID 117416150
3-(3-chloro-5-fluorophenyl)-1,2-oxazole-5-carboxylic acid
CID 114453827
3-(3-chloro-4-morpholin-4-ylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117493548
3-[3-chloro-4-(methoxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117422508
3-pyridazin-4-yl-1,2-oxazole-5-carboxylic acid
CID 59438307
3-[3-chloro-4-(oxan-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117492610
3-(4-chloro-2,3-dihydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136991054
2-(7-cyano-2,2-dimethyl-3H-1-benzofuran-5-yl)-6-methylpyridine-4-carboxylic acid
CID 78426797
3-[3-chloro-4-(2-methylprop-2-enoxy)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117473795
3-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1,2-oxazole-5-carboxylic acid
CID 117433603
7-amino-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid
CID 84674997

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-1,2-oxazole-5-carboxylic acid (CID 117473796) is 3-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-1,2-oxazole-5-carboxylic acid is CC1(C)Cc2cc(-c3cc(C(=O)O)on3)cc(Cl)c2O1.
What is the InChIKey of 3-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is BAIGFYDBIDLGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO4/c1-14(2)6-8-3-7(4-9(15)12(8)19-14)10-5-11(13(17)18)20-16-10/h3-5H,6H2,1-2H3,(H,17,18).
What are the key properties of 3-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-1,2-oxazole-5-carboxylic acid?
3-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 293.71 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117473796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).