3-(3-hydroxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-5-carboxylic acid

C16H17NO4 — CID 136968290

IUPAC3-(3-hydroxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-5-carboxylic acid
SMILESCc1c(O)c(-c2cc(C(=O)O)on2)c(C)c2c1CCCC2
InChIInChI=1S/C16H17NO4/c1-8-10-5-3-4-6-11(10)9(2)15(18)14(8)12-7-13(16(19)20)21-17-12/h7,18H,3-6H2,1-2H3,(H,19,20)
InChIKeyJEBSUYNRUOFONU-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.24
Rot. Bonds2

About 3-(3-hydroxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-5-carboxylic acid

3-(3-hydroxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-5-carboxylic acid (PubChem CID 136968290) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 3-(3-hydroxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-hydroxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-5-carboxylic acid
PubChem CID136968290
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name3-(3-hydroxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-5-carboxylic acid
SMILESCc1c(O)c(-c2cc(C(=O)O)on2)c(C)c2c1CCCC2
InChIInChI=1S/C16H17NO4/c1-8-10-5-3-4-6-11(10)9(2)15(18)14(8)12-7-13(16(19)20)21-17-12/h7,18H,3-6H2,1-2H3,(H,19,20)
InChIKeyJEBSUYNRUOFONU-UHFFFAOYSA-N
XLogP3.24
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(3-hydroxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-5-carboxylic acid with MolForge

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Related Compounds

5-(3-hydroxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxylic acid
CID 136968291
3-(2-hydroxy-4-methoxy-3,6-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 137004767
3-(6-chloro-2,3-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117382472
3-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1,2-oxazole-5-carboxylic acid
CID 136928630
3-(4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1,2-oxazole-5-carboxylic acid
CID 136998292
3-(4-methoxy-2,6-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 82371528
3-(3-bromo-4-hydroxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 136966298
3-(2-chloro-6-hydroxy-5-methoxy-3-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 136931104
3-(5-methoxy-6-methyl-2,3-dihydro-1-benzofuran-4-yl)-1,2-oxazole-5-carboxylic acid
CID 117439841
3-(2-cyclopentyloxy-6-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117463524
3-(3,6-dimethoxy-2-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117411955
3-(5-ethyl-2-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117333924

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(3-hydroxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-5-carboxylic acid (CID 136968290) is 3-(3-hydroxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-hydroxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(3-hydroxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-5-carboxylic acid is Cc1c(O)c(-c2cc(C(=O)O)on2)c(C)c2c1CCCC2.
What is the InChIKey of 3-(3-hydroxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is JEBSUYNRUOFONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-8-10-5-3-4-6-11(10)9(2)15(18)14(8)12-7-13(16(19)20)21-17-12/h7,18H,3-6H2,1-2H3,(H,19,20).
What are the key properties of 3-(3-hydroxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-5-carboxylic acid?
3-(3-hydroxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 287.31 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 136968290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).