4-phenylbutyl 2-oxopyridine-1-carboxylate

C16H17NO3 — CID 131746474

IUPAC4-phenylbutyl 2-oxopyridine-1-carboxylate
SMILESO=C(OCCCCc1ccccc1)n1ccccc1=O
InChIInChI=1S/C16H17NO3/c18-15-11-4-6-12-17(15)16(19)20-13-7-5-10-14-8-2-1-3-9-14/h1-4,6,8-9,11-12H,5,7,10,13H2
InChIKeyZUNLASFTIYMFPF-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.86
Rot. Bonds5

About 4-phenylbutyl 2-oxopyridine-1-carboxylate

4-phenylbutyl 2-oxopyridine-1-carboxylate (PubChem CID 131746474) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-phenylbutyl 2-oxopyridine-1-carboxylate.

Molecular Properties

Compound Name4-phenylbutyl 2-oxopyridine-1-carboxylate
PubChem CID131746474
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name4-phenylbutyl 2-oxopyridine-1-carboxylate
SMILESO=C(OCCCCc1ccccc1)n1ccccc1=O
InChIInChI=1S/C16H17NO3/c18-15-11-4-6-12-17(15)16(19)20-13-7-5-10-14-8-2-1-3-9-14/h1-4,6,8-9,11-12H,5,7,10,13H2
InChIKeyZUNLASFTIYMFPF-UHFFFAOYSA-N
XLogP2.86
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.86
H-Bond Donors ≤ 50
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 4-phenylbutyl 2-oxopyridine-1-carboxylate?
The IUPAC name of 4-phenylbutyl 2-oxopyridine-1-carboxylate (CID 131746474) is 4-phenylbutyl 2-oxopyridine-1-carboxylate.
What is the SMILES notation for 4-phenylbutyl 2-oxopyridine-1-carboxylate?
The canonical SMILES for 4-phenylbutyl 2-oxopyridine-1-carboxylate is O=C(OCCCCc1ccccc1)n1ccccc1=O.
What is the InChIKey of 4-phenylbutyl 2-oxopyridine-1-carboxylate?
The InChIKey is ZUNLASFTIYMFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c18-15-11-4-6-12-17(15)16(19)20-13-7-5-10-14-8-2-1-3-9-14/h1-4,6,8-9,11-12H,5,7,10,13H2.
What are the key properties of 4-phenylbutyl 2-oxopyridine-1-carboxylate?
4-phenylbutyl 2-oxopyridine-1-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylbutyl 2-oxopyridine-1-carboxylate is sourced from PubChem (CID 131746474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).