2-butan-2-yloxycarbonyl-7-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyheptanoic acid

C25H28N4O5 — CID 68911694

IUPAC2-butan-2-yloxycarbonyl-7-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyheptanoic acid
SMILESCCC(C)OC(=O)C(CCCCCOc1ccc2cc(-c3n[nH]nc3C#N)ccc2c1)C(=O)O
InChIInChI=1S/C25H28N4O5/c1-3-16(2)34-25(32)21(24(30)31)7-5-4-6-12-33-20-11-10-17-13-19(9-8-18(17)14-20)23-22(15-26)27-29-28-23/h8-11,13-14,16,21H,3-7,12H2,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyLKEQBVMYOJNSHC-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.48
Rot. Bonds12

About 2-butan-2-yloxycarbonyl-7-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyheptanoic acid

2-butan-2-yloxycarbonyl-7-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyheptanoic acid (PubChem CID 68911694) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is 2-butan-2-yloxycarbonyl-7-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyheptanoic acid.

Molecular Properties

Compound Name2-butan-2-yloxycarbonyl-7-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyheptanoic acid
PubChem CID68911694
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Name2-butan-2-yloxycarbonyl-7-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyheptanoic acid
SMILESCCC(C)OC(=O)C(CCCCCOc1ccc2cc(-c3n[nH]nc3C#N)ccc2c1)C(=O)O
InChIInChI=1S/C25H28N4O5/c1-3-16(2)34-25(32)21(24(30)31)7-5-4-6-12-33-20-11-10-17-13-19(9-8-18(17)14-20)23-22(15-26)27-29-28-23/h8-11,13-14,16,21H,3-7,12H2,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyLKEQBVMYOJNSHC-UHFFFAOYSA-N
XLogP4.48
TPSA138.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxycarbonyl-7-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyheptanoic acid?
The IUPAC name of 2-butan-2-yloxycarbonyl-7-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyheptanoic acid (CID 68911694) is 2-butan-2-yloxycarbonyl-7-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyheptanoic acid.
What is the SMILES notation for 2-butan-2-yloxycarbonyl-7-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyheptanoic acid?
The canonical SMILES for 2-butan-2-yloxycarbonyl-7-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyheptanoic acid is CCC(C)OC(=O)C(CCCCCOc1ccc2cc(-c3n[nH]nc3C#N)ccc2c1)C(=O)O.
What is the InChIKey of 2-butan-2-yloxycarbonyl-7-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyheptanoic acid?
The InChIKey is LKEQBVMYOJNSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-3-16(2)34-25(32)21(24(30)31)7-5-4-6-12-33-20-11-10-17-13-19(9-8-18(17)14-20)23-22(15-26)27-29-28-23/h8-11,13-14,16,21H,3-7,12H2,1-2H3,(H,30,31)(H,27,28,29).
What are the key properties of 2-butan-2-yloxycarbonyl-7-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyheptanoic acid?
2-butan-2-yloxycarbonyl-7-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyheptanoic acid has a molecular weight of 464.52 g/mol, XLogP of 4.48, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxycarbonyl-7-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyheptanoic acid is sourced from PubChem (CID 68911694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).