5-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalene-2-carbonyl)oxypyridine-2-carboxylic acid

C26H33NO4 — CID 20751580

IUPAC5-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalene-2-carbonyl)oxypyridine-2-carboxylic acid
SMILESCCCCCc1cc2c(cc1C(=O)Oc1ccc(C(=O)O)nc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H33NO4/c1-6-7-8-9-17-14-20-21(26(4,5)13-12-25(20,2)3)15-19(17)24(30)31-18-10-11-22(23(28)29)27-16-18/h10-11,14-16H,6-9,12-13H2,1-5H3,(H,28,29)
InChIKeyCJRRNVNKWIIGFP-UHFFFAOYSA-N
MW423.55 g/mol
LogP6.08
Rot. Bonds7

About 5-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalene-2-carbonyl)oxypyridine-2-carboxylic acid

5-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalene-2-carbonyl)oxypyridine-2-carboxylic acid (PubChem CID 20751580) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is 5-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalene-2-carbonyl)oxypyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalene-2-carbonyl)oxypyridine-2-carboxylic acid
PubChem CID20751580
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Name5-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalene-2-carbonyl)oxypyridine-2-carboxylic acid
SMILESCCCCCc1cc2c(cc1C(=O)Oc1ccc(C(=O)O)nc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H33NO4/c1-6-7-8-9-17-14-20-21(26(4,5)13-12-25(20,2)3)15-19(17)24(30)31-18-10-11-22(23(28)29)27-16-18/h10-11,14-16H,6-9,12-13H2,1-5H3,(H,28,29)
InChIKeyCJRRNVNKWIIGFP-UHFFFAOYSA-N
XLogP6.08
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalene-2-carbonyl)oxypyridine-2-carboxylic acid?
The IUPAC name of 5-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalene-2-carbonyl)oxypyridine-2-carboxylic acid (CID 20751580) is 5-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalene-2-carbonyl)oxypyridine-2-carboxylic acid.
What is the SMILES notation for 5-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalene-2-carbonyl)oxypyridine-2-carboxylic acid?
The canonical SMILES for 5-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalene-2-carbonyl)oxypyridine-2-carboxylic acid is CCCCCc1cc2c(cc1C(=O)Oc1ccc(C(=O)O)nc1)C(C)(C)CCC2(C)C.
What is the InChIKey of 5-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalene-2-carbonyl)oxypyridine-2-carboxylic acid?
The InChIKey is CJRRNVNKWIIGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO4/c1-6-7-8-9-17-14-20-21(26(4,5)13-12-25(20,2)3)15-19(17)24(30)31-18-10-11-22(23(28)29)27-16-18/h10-11,14-16H,6-9,12-13H2,1-5H3,(H,28,29).
What are the key properties of 5-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalene-2-carbonyl)oxypyridine-2-carboxylic acid?
5-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalene-2-carbonyl)oxypyridine-2-carboxylic acid has a molecular weight of 423.55 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalene-2-carbonyl)oxypyridine-2-carboxylic acid is sourced from PubChem (CID 20751580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).