(4-heptoxyphenyl) pyridine-4-carboxylate

C19H23NO3 — CID 5205672

IUPAC(4-heptoxyphenyl) pyridine-4-carboxylate
SMILESCCCCCCCOc1ccc(OC(=O)c2ccncc2)cc1
InChIInChI=1S/C19H23NO3/c1-2-3-4-5-6-15-22-17-7-9-18(10-8-17)23-19(21)16-11-13-20-14-12-16/h7-14H,2-6,15H2,1H3
InChIKeyPLDCNWAHXGCESB-UHFFFAOYSA-N
MW313.40 g/mol
LogP4.65
Rot. Bonds9

About (4-heptoxyphenyl) pyridine-4-carboxylate

(4-heptoxyphenyl) pyridine-4-carboxylate (PubChem CID 5205672) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is (4-heptoxyphenyl) pyridine-4-carboxylate.

Molecular Properties

Compound Name(4-heptoxyphenyl) pyridine-4-carboxylate
PubChem CID5205672
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name(4-heptoxyphenyl) pyridine-4-carboxylate
SMILESCCCCCCCOc1ccc(OC(=O)c2ccncc2)cc1
InChIInChI=1S/C19H23NO3/c1-2-3-4-5-6-15-22-17-7-9-18(10-8-17)23-19(21)16-11-13-20-14-12-16/h7-14H,2-6,15H2,1H3
InChIKeyPLDCNWAHXGCESB-UHFFFAOYSA-N
XLogP4.65
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.65
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-heptoxyphenyl) 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-heptoxyphenyl) pyridine-4-carboxylate?
The IUPAC name of (4-heptoxyphenyl) pyridine-4-carboxylate (CID 5205672) is (4-heptoxyphenyl) pyridine-4-carboxylate.
What is the SMILES notation for (4-heptoxyphenyl) pyridine-4-carboxylate?
The canonical SMILES for (4-heptoxyphenyl) pyridine-4-carboxylate is CCCCCCCOc1ccc(OC(=O)c2ccncc2)cc1.
What is the InChIKey of (4-heptoxyphenyl) pyridine-4-carboxylate?
The InChIKey is PLDCNWAHXGCESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-2-3-4-5-6-15-22-17-7-9-18(10-8-17)23-19(21)16-11-13-20-14-12-16/h7-14H,2-6,15H2,1H3.
What are the key properties of (4-heptoxyphenyl) pyridine-4-carboxylate?
(4-heptoxyphenyl) pyridine-4-carboxylate has a molecular weight of 313.40 g/mol, XLogP of 4.65, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-heptoxyphenyl) pyridine-4-carboxylate is sourced from PubChem (CID 5205672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).