[4-[3-(4-chlorophenyl)propoxy]phenyl]methyl pyridine-3-carboxylate

C22H20ClNO3 — CID 3068163

IUPAC[4-[3-(4-chlorophenyl)propoxy]phenyl]methyl pyridine-3-carboxylate
SMILESO=C(OCc1ccc(OCCCc2ccc(Cl)cc2)cc1)c1cccnc1
InChIInChI=1S/C22H20ClNO3/c23-20-9-5-17(6-10-20)3-2-14-26-21-11-7-18(8-12-21)16-27-22(25)19-4-1-13-24-15-19/h1,4-13,15H,2-3,14,16H2
InChIKeyMOIYZHBMXFFZNB-UHFFFAOYSA-N
MW381.86 g/mol
LogP5.10
Rot. Bonds8

About [4-[3-(4-chlorophenyl)propoxy]phenyl]methyl pyridine-3-carboxylate

[4-[3-(4-chlorophenyl)propoxy]phenyl]methyl pyridine-3-carboxylate (PubChem CID 3068163) has the molecular formula C22H20ClNO3 and a molecular weight of 381.86 g/mol. Its IUPAC name is [4-[3-(4-chlorophenyl)propoxy]phenyl]methyl pyridine-3-carboxylate.

Molecular Properties

Compound Name[4-[3-(4-chlorophenyl)propoxy]phenyl]methyl pyridine-3-carboxylate
PubChem CID3068163
Molecular FormulaC22H20ClNO3
Molecular Weight381.86 g/mol
Exact Mass381.11
IUPAC Name[4-[3-(4-chlorophenyl)propoxy]phenyl]methyl pyridine-3-carboxylate
SMILESO=C(OCc1ccc(OCCCc2ccc(Cl)cc2)cc1)c1cccnc1
InChIInChI=1S/C22H20ClNO3/c23-20-9-5-17(6-10-20)3-2-14-26-21-11-7-18(8-12-21)16-27-22(25)19-4-1-13-24-15-19/h1,4-13,15H,2-3,14,16H2
InChIKeyMOIYZHBMXFFZNB-UHFFFAOYSA-N
XLogP5.10
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.86
LogP ≤ 55.10
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
4-Methylphenyl pyridine-3-carboxylate
CID 735961
2-Methylphenyl nicotinate
CID 829373
4-(4'-Chlorobenzyloxy)benzyl nicotinate
CID 124998
Nicoclonate
CID 71854
Nicotinic acid, (4-chlorophenyl)methyl ester
CID 533049
4-(3-Oxo-1-buten-1-yl)phenyl nicotinate
CID 2132338
[2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2435626
4-(Cyanomethyl)phenyl 2-chloronicotinate
CID 2774650
[2-(2-Methoxyphenyl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 8017419

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-chlorophenyl)propoxy]phenyl]methyl pyridine-3-carboxylate?
The IUPAC name of [4-[3-(4-chlorophenyl)propoxy]phenyl]methyl pyridine-3-carboxylate (CID 3068163) is [4-[3-(4-chlorophenyl)propoxy]phenyl]methyl pyridine-3-carboxylate.
What is the SMILES notation for [4-[3-(4-chlorophenyl)propoxy]phenyl]methyl pyridine-3-carboxylate?
The canonical SMILES for [4-[3-(4-chlorophenyl)propoxy]phenyl]methyl pyridine-3-carboxylate is O=C(OCc1ccc(OCCCc2ccc(Cl)cc2)cc1)c1cccnc1.
What is the InChIKey of [4-[3-(4-chlorophenyl)propoxy]phenyl]methyl pyridine-3-carboxylate?
The InChIKey is MOIYZHBMXFFZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO3/c23-20-9-5-17(6-10-20)3-2-14-26-21-11-7-18(8-12-21)16-27-22(25)19-4-1-13-24-15-19/h1,4-13,15H,2-3,14,16H2.
What are the key properties of [4-[3-(4-chlorophenyl)propoxy]phenyl]methyl pyridine-3-carboxylate?
[4-[3-(4-chlorophenyl)propoxy]phenyl]methyl pyridine-3-carboxylate has a molecular weight of 381.86 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-chlorophenyl)propoxy]phenyl]methyl pyridine-3-carboxylate is sourced from PubChem (CID 3068163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).