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

C22H20ClNO3 — CID 3068165

IUPAC3-[4-[(4-chlorophenyl)methoxy]phenyl]propyl pyridine-3-carboxylate
SMILESO=C(OCCCc1ccc(OCc2ccc(Cl)cc2)cc1)c1cccnc1
InChIInChI=1S/C22H20ClNO3/c23-20-9-5-18(6-10-20)16-27-21-11-7-17(8-12-21)3-2-14-26-22(25)19-4-1-13-24-15-19/h1,4-13,15H,2-3,14,16H2
InChIKeyCZWXDBPALROUKC-UHFFFAOYSA-N
MW381.86 g/mol
LogP5.10
Rot. Bonds8

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

3-[4-[(4-chlorophenyl)methoxy]phenyl]propyl pyridine-3-carboxylate (PubChem CID 3068165) has the molecular formula C22H20ClNO3 and a molecular weight of 381.86 g/mol. Its IUPAC name is 3-[4-[(4-chlorophenyl)methoxy]phenyl]propyl pyridine-3-carboxylate.

Molecular Properties

Compound Name3-[4-[(4-chlorophenyl)methoxy]phenyl]propyl pyridine-3-carboxylate
PubChem CID3068165
Molecular FormulaC22H20ClNO3
Molecular Weight381.86 g/mol
Exact Mass381.11
IUPAC Name3-[4-[(4-chlorophenyl)methoxy]phenyl]propyl pyridine-3-carboxylate
SMILESO=C(OCCCc1ccc(OCc2ccc(Cl)cc2)cc1)c1cccnc1
InChIInChI=1S/C22H20ClNO3/c23-20-9-5-18(6-10-20)16-27-21-11-7-17(8-12-21)3-2-14-26-22(25)19-4-1-13-24-15-19/h1,4-13,15H,2-3,14,16H2
InChIKeyCZWXDBPALROUKC-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

[4-(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate
CID 9413213
2-(4-chlorophenoxy)-1-pyridin-3-ylethanone
CID 86157573
3-phenylpropyl 4-chlorobenzoate
CID 576426
2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxyethyl pyridine-3-carboxylate;sulfuric acid
CID 138397280
3-[(6-chloro-2-pyridinyl)oxy]propyl pyridine-3-carboxylate
CID 99800461
heptyl pyridine-3-carboxylate
CID 531638
3-(dimethylamino)propyl pyridine-3-carboxylate
CID 141402583
(3-chlorophenyl)methyl pyridine-3-carboxylate
CID 3463930
(4-phenylphenyl)methyl pyridine-3-carboxylate
CID 9414004
3-pyridin-4-ylpropyl 4-ethoxybenzoate
CID 134050749
N-[(4-phenylmethoxyphenyl)methyl]pyridine-3-carboxamide
CID 23130542
8-(3-methoxycarbonylphenoxy)octyl pyridine-3-carboxylate
CID 11531112

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-chlorophenyl)methoxy]phenyl]propyl pyridine-3-carboxylate?
The IUPAC name of 3-[4-[(4-chlorophenyl)methoxy]phenyl]propyl pyridine-3-carboxylate (CID 3068165) is 3-[4-[(4-chlorophenyl)methoxy]phenyl]propyl pyridine-3-carboxylate.
What is the SMILES notation for 3-[4-[(4-chlorophenyl)methoxy]phenyl]propyl pyridine-3-carboxylate?
The canonical SMILES for 3-[4-[(4-chlorophenyl)methoxy]phenyl]propyl pyridine-3-carboxylate is O=C(OCCCc1ccc(OCc2ccc(Cl)cc2)cc1)c1cccnc1.
What is the InChIKey of 3-[4-[(4-chlorophenyl)methoxy]phenyl]propyl pyridine-3-carboxylate?
The InChIKey is CZWXDBPALROUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO3/c23-20-9-5-18(6-10-20)16-27-21-11-7-17(8-12-21)3-2-14-26-22(25)19-4-1-13-24-15-19/h1,4-13,15H,2-3,14,16H2.
What are the key properties of 3-[4-[(4-chlorophenyl)methoxy]phenyl]propyl pyridine-3-carboxylate?
3-[4-[(4-chlorophenyl)methoxy]phenyl]propyl 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 3-[4-[(4-chlorophenyl)methoxy]phenyl]propyl pyridine-3-carboxylate is sourced from PubChem (CID 3068165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).