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

C16H17NO5 — CID 117488319

IUPAC5-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxylic acid
SMILESCOc1cc(-c2cc(C(=O)O)no2)c(OC)c2c1CCCC2
InChIInChI=1S/C16H17NO5/c1-20-13-7-11(14-8-12(16(18)19)17-22-14)15(21-2)10-6-4-3-5-9(10)13/h7-8H,3-6H2,1-2H3,(H,18,19)
InChIKeyCLEUECDHVUBLQE-UHFFFAOYSA-N
MW303.31 g/mol
LogP2.94
Rot. Bonds4

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

5-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxylic acid (PubChem CID 117488319) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is 5-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxylic acid
PubChem CID117488319
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name5-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxylic acid
SMILESCOc1cc(-c2cc(C(=O)O)no2)c(OC)c2c1CCCC2
InChIInChI=1S/C16H17NO5/c1-20-13-7-11(14-8-12(16(18)19)17-22-14)15(21-2)10-6-4-3-5-9(10)13/h7-8H,3-6H2,1-2H3,(H,18,19)
InChIKeyCLEUECDHVUBLQE-UHFFFAOYSA-N
XLogP2.94
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
5-(2-methoxy-3,5-dimethylphenyl)-1,2-oxazole-3-carboxylic acid
CID 82295702
5-(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-1,2-oxazole-3-carboxylic acid
CID 117435468
5-(4,5-dimethoxy-2-propan-2-ylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117470400
5-(5-bromo-2-methoxy-3-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117496634
5-(5-cyano-2,3-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117437867
5-(4-bromo-2-hydroxy-5-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 136928752
5-(2,6-dimethoxy-3-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117411985
5-(2-chloro-3-methoxy-4-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117422565
5-(5-ethoxy-2-methoxy-4-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117443904
5-(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-1,2-oxazole-3-carboxylic acid
CID 136963380
5-(2,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 16792916

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxylic acid (CID 117488319) is 5-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxylic acid is COc1cc(-c2cc(C(=O)O)no2)c(OC)c2c1CCCC2.
What is the InChIKey of 5-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is CLEUECDHVUBLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c1-20-13-7-11(14-8-12(16(18)19)17-22-14)15(21-2)10-6-4-3-5-9(10)13/h7-8H,3-6H2,1-2H3,(H,18,19).
What are the key properties of 5-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxylic acid?
5-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 303.31 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 117488319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).