phenyl 5-butoxypyridine-2-carboxylate

C16H17NO3 — CID 3058037

IUPACphenyl 5-butoxypyridine-2-carboxylate
SMILESCCCCOc1ccc(C(=O)Oc2ccccc2)nc1
InChIInChI=1S/C16H17NO3/c1-2-3-11-19-14-9-10-15(17-12-14)16(18)20-13-7-5-4-6-8-13/h4-10,12H,2-3,11H2,1H3
InChIKeyZOEAWCYGRJMSPW-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.48
Rot. Bonds6

About phenyl 5-butoxypyridine-2-carboxylate

phenyl 5-butoxypyridine-2-carboxylate (PubChem CID 3058037) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is phenyl 5-butoxypyridine-2-carboxylate.

Molecular Properties

Compound Namephenyl 5-butoxypyridine-2-carboxylate
PubChem CID3058037
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Namephenyl 5-butoxypyridine-2-carboxylate
SMILESCCCCOc1ccc(C(=O)Oc2ccccc2)nc1
InChIInChI=1S/C16H17NO3/c1-2-3-11-19-14-9-10-15(17-12-14)16(18)20-13-7-5-4-6-8-13/h4-10,12H,2-3,11H2,1H3
InChIKeyZOEAWCYGRJMSPW-UHFFFAOYSA-N
XLogP3.48
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 5-butoxypyridine-2-carboxylate?
The IUPAC name of phenyl 5-butoxypyridine-2-carboxylate (CID 3058037) is phenyl 5-butoxypyridine-2-carboxylate.
What is the SMILES notation for phenyl 5-butoxypyridine-2-carboxylate?
The canonical SMILES for phenyl 5-butoxypyridine-2-carboxylate is CCCCOc1ccc(C(=O)Oc2ccccc2)nc1.
What is the InChIKey of phenyl 5-butoxypyridine-2-carboxylate?
The InChIKey is ZOEAWCYGRJMSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-2-3-11-19-14-9-10-15(17-12-14)16(18)20-13-7-5-4-6-8-13/h4-10,12H,2-3,11H2,1H3.
What are the key properties of phenyl 5-butoxypyridine-2-carboxylate?
phenyl 5-butoxypyridine-2-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 5-butoxypyridine-2-carboxylate is sourced from PubChem (CID 3058037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).