6-[4-[(4-chlorophenyl)methoxy]phenyl]hexyl pyridine-3-carboxylate

C25H26ClNO3 — CID 3068166

IUPAC6-[4-[(4-chlorophenyl)methoxy]phenyl]hexyl pyridine-3-carboxylate
SMILESO=C(OCCCCCCc1ccc(OCc2ccc(Cl)cc2)cc1)c1cccnc1
InChIInChI=1S/C25H26ClNO3/c26-23-12-8-21(9-13-23)19-30-24-14-10-20(11-15-24)6-3-1-2-4-17-29-25(28)22-7-5-16-27-18-22/h5,7-16,18H,1-4,6,17,19H2
InChIKeyTUPVCDRBWRUKLT-UHFFFAOYSA-N
MW423.94 g/mol
LogP6.27
Rot. Bonds11

About 6-[4-[(4-chlorophenyl)methoxy]phenyl]hexyl pyridine-3-carboxylate

6-[4-[(4-chlorophenyl)methoxy]phenyl]hexyl pyridine-3-carboxylate (PubChem CID 3068166) has the molecular formula C25H26ClNO3 and a molecular weight of 423.94 g/mol. Its IUPAC name is 6-[4-[(4-chlorophenyl)methoxy]phenyl]hexyl pyridine-3-carboxylate.

Molecular Properties

Compound Name6-[4-[(4-chlorophenyl)methoxy]phenyl]hexyl pyridine-3-carboxylate
PubChem CID3068166
Molecular FormulaC25H26ClNO3
Molecular Weight423.94 g/mol
Exact Mass423.16
IUPAC Name6-[4-[(4-chlorophenyl)methoxy]phenyl]hexyl pyridine-3-carboxylate
SMILESO=C(OCCCCCCc1ccc(OCc2ccc(Cl)cc2)cc1)c1cccnc1
InChIInChI=1S/C25H26ClNO3/c26-23-12-8-21(9-13-23)19-30-24-14-10-20(11-15-24)6-3-1-2-4-17-29-25(28)22-7-5-16-27-18-22/h5,7-16,18H,1-4,6,17,19H2
InChIKeyTUPVCDRBWRUKLT-UHFFFAOYSA-N
XLogP6.27
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.94
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Etofibrate
CID 65777
Ronifibrate
CID 68671
Binifibrate
CID 68884
Nicotinic acid, 3-methylphenyl ester
CID 532681
4-Methylphenyl pyridine-3-carboxylate
CID 735961
Phenyl 3-pyridinecarboxylate
CID 77018
Phenyl 2-phenoxynicotinate
CID 2797686
Benzyl 2-chloropyridine-3-carboxylate
CID 2111911
2-Methylphenyl nicotinate
CID 829373
4-(4'-Chlorobenzyloxy)benzyl nicotinate
CID 124998
2-(4-Chlorophenoxy)nicotinic acid
CID 609454
Nicoclonate
CID 71854

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4-chlorophenyl)methoxy]phenyl]hexyl pyridine-3-carboxylate?
The IUPAC name of 6-[4-[(4-chlorophenyl)methoxy]phenyl]hexyl pyridine-3-carboxylate (CID 3068166) is 6-[4-[(4-chlorophenyl)methoxy]phenyl]hexyl pyridine-3-carboxylate.
What is the SMILES notation for 6-[4-[(4-chlorophenyl)methoxy]phenyl]hexyl pyridine-3-carboxylate?
The canonical SMILES for 6-[4-[(4-chlorophenyl)methoxy]phenyl]hexyl pyridine-3-carboxylate is O=C(OCCCCCCc1ccc(OCc2ccc(Cl)cc2)cc1)c1cccnc1.
What is the InChIKey of 6-[4-[(4-chlorophenyl)methoxy]phenyl]hexyl pyridine-3-carboxylate?
The InChIKey is TUPVCDRBWRUKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO3/c26-23-12-8-21(9-13-23)19-30-24-14-10-20(11-15-24)6-3-1-2-4-17-29-25(28)22-7-5-16-27-18-22/h5,7-16,18H,1-4,6,17,19H2.
What are the key properties of 6-[4-[(4-chlorophenyl)methoxy]phenyl]hexyl pyridine-3-carboxylate?
6-[4-[(4-chlorophenyl)methoxy]phenyl]hexyl pyridine-3-carboxylate has a molecular weight of 423.94 g/mol, XLogP of 6.27, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(4-chlorophenyl)methoxy]phenyl]hexyl pyridine-3-carboxylate is sourced from PubChem (CID 3068166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).