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

C18H21NO3 — CID 3058038

IUPAC(4-ethylphenyl) 5-butoxypyridine-2-carboxylate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(CC)cc2)nc1
InChIInChI=1S/C18H21NO3/c1-3-5-12-21-16-10-11-17(19-13-16)18(20)22-15-8-6-14(4-2)7-9-15/h6-11,13H,3-5,12H2,1-2H3
InChIKeyMGIYDUSEPXTFRA-UHFFFAOYSA-N
MW299.37 g/mol
LogP4.04
Rot. Bonds7

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

(4-ethylphenyl) 5-butoxypyridine-2-carboxylate (PubChem CID 3058038) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is (4-ethylphenyl) 5-butoxypyridine-2-carboxylate.

Molecular Properties

Compound Name(4-ethylphenyl) 5-butoxypyridine-2-carboxylate
PubChem CID3058038
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name(4-ethylphenyl) 5-butoxypyridine-2-carboxylate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(CC)cc2)nc1
InChIInChI=1S/C18H21NO3/c1-3-5-12-21-16-10-11-17(19-13-16)18(20)22-15-8-6-14(4-2)7-9-15/h6-11,13H,3-5,12H2,1-2H3
InChIKeyMGIYDUSEPXTFRA-UHFFFAOYSA-N
XLogP4.04
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 54.04
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'}

Analyze (4-ethylphenyl) 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 (4-ethylphenyl) 5-butoxypyridine-2-carboxylate?
The IUPAC name of (4-ethylphenyl) 5-butoxypyridine-2-carboxylate (CID 3058038) is (4-ethylphenyl) 5-butoxypyridine-2-carboxylate.
What is the SMILES notation for (4-ethylphenyl) 5-butoxypyridine-2-carboxylate?
The canonical SMILES for (4-ethylphenyl) 5-butoxypyridine-2-carboxylate is CCCCOc1ccc(C(=O)Oc2ccc(CC)cc2)nc1.
What is the InChIKey of (4-ethylphenyl) 5-butoxypyridine-2-carboxylate?
The InChIKey is MGIYDUSEPXTFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-3-5-12-21-16-10-11-17(19-13-16)18(20)22-15-8-6-14(4-2)7-9-15/h6-11,13H,3-5,12H2,1-2H3.
What are the key properties of (4-ethylphenyl) 5-butoxypyridine-2-carboxylate?
(4-ethylphenyl) 5-butoxypyridine-2-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl) 5-butoxypyridine-2-carboxylate is sourced from PubChem (CID 3058038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).