5-[6-[2-(1-carboxycyclopropyl)ethynyl]naphthalen-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid

C21H15NO5 — CID 71265445

IUPAC5-[6-[2-(1-carboxycyclopropyl)ethynyl]naphthalen-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid
SMILESCc1noc(-c2ccc3cc(C#CC4(C(=O)O)CC4)ccc3c2)c1C(=O)O
InChIInChI=1S/C21H15NO5/c1-12-17(19(23)24)18(27-22-12)16-5-4-14-10-13(2-3-15(14)11-16)6-7-21(8-9-21)20(25)26/h2-5,10-11H,8-9H2,1H3,(H,23,24)(H,25,26)
InChIKeyVYTHYIUSAHNEDM-UHFFFAOYSA-N
MW361.35 g/mol
LogP3.72
Rot. Bonds3

About 5-[6-[2-(1-carboxycyclopropyl)ethynyl]naphthalen-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid

5-[6-[2-(1-carboxycyclopropyl)ethynyl]naphthalen-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid (PubChem CID 71265445) has the molecular formula C21H15NO5 and a molecular weight of 361.35 g/mol. Its IUPAC name is 5-[6-[2-(1-carboxycyclopropyl)ethynyl]naphthalen-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[6-[2-(1-carboxycyclopropyl)ethynyl]naphthalen-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid
PubChem CID71265445
Molecular FormulaC21H15NO5
Molecular Weight361.35 g/mol
Exact Mass361.10
IUPAC Name5-[6-[2-(1-carboxycyclopropyl)ethynyl]naphthalen-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid
SMILESCc1noc(-c2ccc3cc(C#CC4(C(=O)O)CC4)ccc3c2)c1C(=O)O
InChIInChI=1S/C21H15NO5/c1-12-17(19(23)24)18(27-22-12)16-5-4-14-10-13(2-3-15(14)11-16)6-7-21(8-9-21)20(25)26/h2-5,10-11H,8-9H2,1H3,(H,23,24)(H,25,26)
InChIKeyVYTHYIUSAHNEDM-UHFFFAOYSA-N
XLogP3.72
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-(1-carboxycyclopropyl)ethynyl]naphthalen-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-[6-[2-(1-carboxycyclopropyl)ethynyl]naphthalen-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid (CID 71265445) is 5-[6-[2-(1-carboxycyclopropyl)ethynyl]naphthalen-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-[6-[2-(1-carboxycyclopropyl)ethynyl]naphthalen-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-[6-[2-(1-carboxycyclopropyl)ethynyl]naphthalen-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid is Cc1noc(-c2ccc3cc(C#CC4(C(=O)O)CC4)ccc3c2)c1C(=O)O.
What is the InChIKey of 5-[6-[2-(1-carboxycyclopropyl)ethynyl]naphthalen-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid?
The InChIKey is VYTHYIUSAHNEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO5/c1-12-17(19(23)24)18(27-22-12)16-5-4-14-10-13(2-3-15(14)11-16)6-7-21(8-9-21)20(25)26/h2-5,10-11H,8-9H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 5-[6-[2-(1-carboxycyclopropyl)ethynyl]naphthalen-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid?
5-[6-[2-(1-carboxycyclopropyl)ethynyl]naphthalen-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid has a molecular weight of 361.35 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[2-(1-carboxycyclopropyl)ethynyl]naphthalen-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 71265445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).