3-(4-methoxy-2,3-dihydro-1H-inden-5-yl)-1,2-oxazole-5-carboxylic acid

C14H13NO4 — CID 117401317

IUPAC3-(4-methoxy-2,3-dihydro-1H-inden-5-yl)-1,2-oxazole-5-carboxylic acid
SMILESCOc1c(-c2cc(C(=O)O)on2)ccc2c1CCC2
InChIInChI=1S/C14H13NO4/c1-18-13-9-4-2-3-8(9)5-6-10(13)11-7-12(14(16)17)19-15-11/h5-7H,2-4H2,1H3,(H,16,17)
InChIKeySMMWLDBUZVZAGB-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.54
Rot. Bonds3

About 3-(4-methoxy-2,3-dihydro-1H-inden-5-yl)-1,2-oxazole-5-carboxylic acid

3-(4-methoxy-2,3-dihydro-1H-inden-5-yl)-1,2-oxazole-5-carboxylic acid (PubChem CID 117401317) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is 3-(4-methoxy-2,3-dihydro-1H-inden-5-yl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-methoxy-2,3-dihydro-1H-inden-5-yl)-1,2-oxazole-5-carboxylic acid
PubChem CID117401317
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name3-(4-methoxy-2,3-dihydro-1H-inden-5-yl)-1,2-oxazole-5-carboxylic acid
SMILESCOc1c(-c2cc(C(=O)O)on2)ccc2c1CCC2
InChIInChI=1S/C14H13NO4/c1-18-13-9-4-2-3-8(9)5-6-10(13)11-7-12(14(16)17)19-15-11/h5-7H,2-4H2,1H3,(H,16,17)
InChIKeySMMWLDBUZVZAGB-UHFFFAOYSA-N
XLogP2.54
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4,7-dimethoxy-2,3-dihydro-1H-inden-5-yl)-1,2-oxazole-5-carboxylic acid
CID 117467169
3-(3-bromo-2-methoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117496611
3-(3-methoxy-4-methyl-2-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117440065
3-(2-hydroxy-3-methoxy-4,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 137004771
3-[2-methoxy-3-(methoxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117411943
3-(5-methoxy-1,3-dihydro-2-benzofuran-4-yl)-1,2-oxazole-5-carboxylic acid
CID 117406653
3-(5-methoxy-6-methyl-2,3-dihydro-1-benzofuran-4-yl)-1,2-oxazole-5-carboxylic acid
CID 117439841
3-(4-chloro-2-methoxy-3,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117452106
3-(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)-1,2-oxazole-5-carboxylic acid
CID 117406657
3-(2,3-dimethoxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117411970
3-(2-chloro-4-methoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 117386929
3-(2,4,5-trimethoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 43150115

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-2,3-dihydro-1H-inden-5-yl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(4-methoxy-2,3-dihydro-1H-inden-5-yl)-1,2-oxazole-5-carboxylic acid (CID 117401317) is 3-(4-methoxy-2,3-dihydro-1H-inden-5-yl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-methoxy-2,3-dihydro-1H-inden-5-yl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(4-methoxy-2,3-dihydro-1H-inden-5-yl)-1,2-oxazole-5-carboxylic acid is COc1c(-c2cc(C(=O)O)on2)ccc2c1CCC2.
What is the InChIKey of 3-(4-methoxy-2,3-dihydro-1H-inden-5-yl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is SMMWLDBUZVZAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-18-13-9-4-2-3-8(9)5-6-10(13)11-7-12(14(16)17)19-15-11/h5-7H,2-4H2,1H3,(H,16,17).
What are the key properties of 3-(4-methoxy-2,3-dihydro-1H-inden-5-yl)-1,2-oxazole-5-carboxylic acid?
3-(4-methoxy-2,3-dihydro-1H-inden-5-yl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 259.26 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-2,3-dihydro-1H-inden-5-yl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117401317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).