(3-oxo-1H-2-benzofuran-1-yl) 5-butoxypyridine-2-carboxylate

C18H17NO5 — CID 3050707

IUPAC(3-oxo-1H-2-benzofuran-1-yl) 5-butoxypyridine-2-carboxylate
SMILESCCCCOc1ccc(C(=O)OC2OC(=O)c3ccccc32)nc1
InChIInChI=1S/C18H17NO5/c1-2-3-10-22-12-8-9-15(19-11-12)17(21)24-18-14-7-5-4-6-13(14)16(20)23-18/h4-9,11,18H,2-3,10H2,1H3
InChIKeyNBNAQXGFCRBIEQ-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.29
Rot. Bonds6

About (3-oxo-1H-2-benzofuran-1-yl) 5-butoxypyridine-2-carboxylate

(3-oxo-1H-2-benzofuran-1-yl) 5-butoxypyridine-2-carboxylate (PubChem CID 3050707) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is (3-oxo-1H-2-benzofuran-1-yl) 5-butoxypyridine-2-carboxylate.

Molecular Properties

Compound Name(3-oxo-1H-2-benzofuran-1-yl) 5-butoxypyridine-2-carboxylate
PubChem CID3050707
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name(3-oxo-1H-2-benzofuran-1-yl) 5-butoxypyridine-2-carboxylate
SMILESCCCCOc1ccc(C(=O)OC2OC(=O)c3ccccc32)nc1
InChIInChI=1S/C18H17NO5/c1-2-3-10-22-12-8-9-15(19-11-12)17(21)24-18-14-7-5-4-6-13(14)16(20)23-18/h4-9,11,18H,2-3,10H2,1H3
InChIKeyNBNAQXGFCRBIEQ-UHFFFAOYSA-N
XLogP3.29
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3-oxo-1H-2-benzofuran-1-yl) 5-butoxypyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-oxo-1H-2-benzofuran-1-yl) 5-butoxypyridine-2-carboxylate?
The IUPAC name of (3-oxo-1H-2-benzofuran-1-yl) 5-butoxypyridine-2-carboxylate (CID 3050707) is (3-oxo-1H-2-benzofuran-1-yl) 5-butoxypyridine-2-carboxylate.
What is the SMILES notation for (3-oxo-1H-2-benzofuran-1-yl) 5-butoxypyridine-2-carboxylate?
The canonical SMILES for (3-oxo-1H-2-benzofuran-1-yl) 5-butoxypyridine-2-carboxylate is CCCCOc1ccc(C(=O)OC2OC(=O)c3ccccc32)nc1.
What is the InChIKey of (3-oxo-1H-2-benzofuran-1-yl) 5-butoxypyridine-2-carboxylate?
The InChIKey is NBNAQXGFCRBIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-2-3-10-22-12-8-9-15(19-11-12)17(21)24-18-14-7-5-4-6-13(14)16(20)23-18/h4-9,11,18H,2-3,10H2,1H3.
What are the key properties of (3-oxo-1H-2-benzofuran-1-yl) 5-butoxypyridine-2-carboxylate?
(3-oxo-1H-2-benzofuran-1-yl) 5-butoxypyridine-2-carboxylate has a molecular weight of 327.34 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-1H-2-benzofuran-1-yl) 5-butoxypyridine-2-carboxylate is sourced from PubChem (CID 3050707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).