(4-hexoxyphenyl) pyridine-4-carboxylate

C18H21NO3 — CID 3119481

IUPAC(4-hexoxyphenyl) pyridine-4-carboxylate
SMILESCCCCCCOc1ccc(OC(=O)c2ccncc2)cc1
InChIInChI=1S/C18H21NO3/c1-2-3-4-5-14-21-16-6-8-17(9-7-16)22-18(20)15-10-12-19-13-11-15/h6-13H,2-5,14H2,1H3
InChIKeyZDPXTSIEKDPRNT-UHFFFAOYSA-N
MW299.37 g/mol
LogP4.26
Rot. Bonds8

About (4-hexoxyphenyl) pyridine-4-carboxylate

(4-hexoxyphenyl) pyridine-4-carboxylate (PubChem CID 3119481) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is (4-hexoxyphenyl) pyridine-4-carboxylate.

Molecular Properties

Compound Name(4-hexoxyphenyl) pyridine-4-carboxylate
PubChem CID3119481
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name(4-hexoxyphenyl) pyridine-4-carboxylate
SMILESCCCCCCOc1ccc(OC(=O)c2ccncc2)cc1
InChIInChI=1S/C18H21NO3/c1-2-3-4-5-14-21-16-6-8-17(9-7-16)22-18(20)15-10-12-19-13-11-15/h6-13H,2-5,14H2,1H3
InChIKeyZDPXTSIEKDPRNT-UHFFFAOYSA-N
XLogP4.26
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 54.26
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-hexoxyphenyl) pyridine-4-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-hexoxyphenyl) pyridine-4-carboxylate?
The IUPAC name of (4-hexoxyphenyl) pyridine-4-carboxylate (CID 3119481) is (4-hexoxyphenyl) pyridine-4-carboxylate.
What is the SMILES notation for (4-hexoxyphenyl) pyridine-4-carboxylate?
The canonical SMILES for (4-hexoxyphenyl) pyridine-4-carboxylate is CCCCCCOc1ccc(OC(=O)c2ccncc2)cc1.
What is the InChIKey of (4-hexoxyphenyl) pyridine-4-carboxylate?
The InChIKey is ZDPXTSIEKDPRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-2-3-4-5-14-21-16-6-8-17(9-7-16)22-18(20)15-10-12-19-13-11-15/h6-13H,2-5,14H2,1H3.
What are the key properties of (4-hexoxyphenyl) pyridine-4-carboxylate?
(4-hexoxyphenyl) pyridine-4-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexoxyphenyl) pyridine-4-carboxylate is sourced from PubChem (CID 3119481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).