5-(5-chloro-2,3-dihydro-1-benzofuran-4-yl)-1,2-oxazole-3-carboxylic acid

C12H8ClNO4 — CID 117418286

IUPAC5-(5-chloro-2,3-dihydro-1-benzofuran-4-yl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2c(Cl)ccc3c2CCO3)on1
InChIInChI=1S/C12H8ClNO4/c13-7-1-2-9-6(3-4-17-9)11(7)10-5-8(12(15)16)14-18-10/h1-2,5H,3-4H2,(H,15,16)
InChIKeyOMQNTXKWSJKFIC-UHFFFAOYSA-N
MW265.65 g/mol
LogP2.63
Rot. Bonds2

About 5-(5-chloro-2,3-dihydro-1-benzofuran-4-yl)-1,2-oxazole-3-carboxylic acid

5-(5-chloro-2,3-dihydro-1-benzofuran-4-yl)-1,2-oxazole-3-carboxylic acid (PubChem CID 117418286) has the molecular formula C12H8ClNO4 and a molecular weight of 265.65 g/mol. Its IUPAC name is 5-(5-chloro-2,3-dihydro-1-benzofuran-4-yl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(5-chloro-2,3-dihydro-1-benzofuran-4-yl)-1,2-oxazole-3-carboxylic acid
PubChem CID117418286
Molecular FormulaC12H8ClNO4
Molecular Weight265.65 g/mol
Exact Mass265.01
IUPAC Name5-(5-chloro-2,3-dihydro-1-benzofuran-4-yl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2c(Cl)ccc3c2CCO3)on1
InChIInChI=1S/C12H8ClNO4/c13-7-1-2-9-6(3-4-17-9)11(7)10-5-8(12(15)16)14-18-10/h1-2,5H,3-4H2,(H,15,16)
InChIKeyOMQNTXKWSJKFIC-UHFFFAOYSA-N
XLogP2.63
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.65
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(6-chloro-4H-1,3-benzodioxin-5-yl)-1,2-oxazole-3-carboxylic acid
CID 117452053
5-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxylic acid
CID 117494311
5-(3-chloro-2-fluoro-6-hydroxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 136991116
5-(6-chloro-2,3-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117455882
5-(4-chloro-1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid
CID 117422475
5-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,2-oxazole-3-carboxylic acid
CID 117473771
5-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1,2-oxazole-3-carboxylic acid
CID 117470340
5-(3-chloro-2,5,6-trifluorophenyl)-1,2-oxazole-3-carboxylic acid
CID 117445060
5-(5-bromo-2-chlorophenyl)-1,2-oxazole-3-carboxylic acid
CID 117487455
5-(2-chloro-4-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117347933
5-(4-chlorophenyl)-1,2-oxazole-3-carboxylic acid
CID 1133644
5-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-1,2-oxazole-3-carboxylic acid
CID 136963383

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2,3-dihydro-1-benzofuran-4-yl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(5-chloro-2,3-dihydro-1-benzofuran-4-yl)-1,2-oxazole-3-carboxylic acid (CID 117418286) is 5-(5-chloro-2,3-dihydro-1-benzofuran-4-yl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(5-chloro-2,3-dihydro-1-benzofuran-4-yl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(5-chloro-2,3-dihydro-1-benzofuran-4-yl)-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(-c2c(Cl)ccc3c2CCO3)on1.
What is the InChIKey of 5-(5-chloro-2,3-dihydro-1-benzofuran-4-yl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is OMQNTXKWSJKFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO4/c13-7-1-2-9-6(3-4-17-9)11(7)10-5-8(12(15)16)14-18-10/h1-2,5H,3-4H2,(H,15,16).
What are the key properties of 5-(5-chloro-2,3-dihydro-1-benzofuran-4-yl)-1,2-oxazole-3-carboxylic acid?
5-(5-chloro-2,3-dihydro-1-benzofuran-4-yl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 265.65 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2,3-dihydro-1-benzofuran-4-yl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 117418286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).