(4-acetylphenyl) 5-butoxypyridine-2-carboxylate

C18H19NO4 — CID 3058039

IUPAC(4-acetylphenyl) 5-butoxypyridine-2-carboxylate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(C(C)=O)cc2)nc1
InChIInChI=1S/C18H19NO4/c1-3-4-11-22-16-9-10-17(19-12-16)18(21)23-15-7-5-14(6-8-15)13(2)20/h5-10,12H,3-4,11H2,1-2H3
InChIKeyJUSUAHINOCKFQX-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.68
Rot. Bonds7

About (4-acetylphenyl) 5-butoxypyridine-2-carboxylate

(4-acetylphenyl) 5-butoxypyridine-2-carboxylate (PubChem CID 3058039) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is (4-acetylphenyl) 5-butoxypyridine-2-carboxylate.

Molecular Properties

Compound Name(4-acetylphenyl) 5-butoxypyridine-2-carboxylate
PubChem CID3058039
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name(4-acetylphenyl) 5-butoxypyridine-2-carboxylate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(C(C)=O)cc2)nc1
InChIInChI=1S/C18H19NO4/c1-3-4-11-22-16-9-10-17(19-12-16)18(21)23-15-7-5-14(6-8-15)13(2)20/h5-10,12H,3-4,11H2,1-2H3
InChIKeyJUSUAHINOCKFQX-UHFFFAOYSA-N
XLogP3.68
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (4-acetylphenyl) 5-butoxypyridine-2-carboxylate?
The IUPAC name of (4-acetylphenyl) 5-butoxypyridine-2-carboxylate (CID 3058039) is (4-acetylphenyl) 5-butoxypyridine-2-carboxylate.
What is the SMILES notation for (4-acetylphenyl) 5-butoxypyridine-2-carboxylate?
The canonical SMILES for (4-acetylphenyl) 5-butoxypyridine-2-carboxylate is CCCCOc1ccc(C(=O)Oc2ccc(C(C)=O)cc2)nc1.
What is the InChIKey of (4-acetylphenyl) 5-butoxypyridine-2-carboxylate?
The InChIKey is JUSUAHINOCKFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-3-4-11-22-16-9-10-17(19-12-16)18(21)23-15-7-5-14(6-8-15)13(2)20/h5-10,12H,3-4,11H2,1-2H3.
What are the key properties of (4-acetylphenyl) 5-butoxypyridine-2-carboxylate?
(4-acetylphenyl) 5-butoxypyridine-2-carboxylate has a molecular weight of 313.35 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 5-butoxypyridine-2-carboxylate is sourced from PubChem (CID 3058039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).