[4-(4-butoxyphenyl)phenyl] pyridine-4-carboxylate

C22H21NO3 — CID 102269960

IUPAC[4-(4-butoxyphenyl)phenyl] pyridine-4-carboxylate
SMILESCCCCOc1ccc(-c2ccc(OC(=O)c3ccncc3)cc2)cc1
InChIInChI=1S/C22H21NO3/c1-2-3-16-25-20-8-4-17(5-9-20)18-6-10-21(11-7-18)26-22(24)19-12-14-23-15-13-19/h4-15H,2-3,16H2,1H3
InChIKeyUNMLYCIHWMCIBS-UHFFFAOYSA-N
MW347.41 g/mol
LogP5.15
Rot. Bonds7

About [4-(4-butoxyphenyl)phenyl] pyridine-4-carboxylate

[4-(4-butoxyphenyl)phenyl] pyridine-4-carboxylate (PubChem CID 102269960) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is [4-(4-butoxyphenyl)phenyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[4-(4-butoxyphenyl)phenyl] pyridine-4-carboxylate
PubChem CID102269960
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name[4-(4-butoxyphenyl)phenyl] pyridine-4-carboxylate
SMILESCCCCOc1ccc(-c2ccc(OC(=O)c3ccncc3)cc2)cc1
InChIInChI=1S/C22H21NO3/c1-2-3-16-25-20-8-4-17(5-9-20)18-6-10-21(11-7-18)26-22(24)19-12-14-23-15-13-19/h4-15H,2-3,16H2,1H3
InChIKeyUNMLYCIHWMCIBS-UHFFFAOYSA-N
XLogP5.15
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.41
LogP ≤ 55.15
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'}

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Related Compounds

[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
(4-methylphenyl) 4-butoxybenzoate
CID 23011518
(4-butoxyphenyl) 4-(4-propylphenyl)benzoate
CID 54364439
(4-phenylphenyl) 4-nonoxybenzoate
CID 71386628
4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid
CID 15468091
[4-(4-ethylphenyl)phenyl] 4-hexoxybenzoate
CID 3769000
phenyl 4-(4-undecoxyphenyl)benzoate
CID 23178776
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520

Frequently Asked Questions

What is the IUPAC name of [4-(4-butoxyphenyl)phenyl] pyridine-4-carboxylate?
The IUPAC name of [4-(4-butoxyphenyl)phenyl] pyridine-4-carboxylate (CID 102269960) is [4-(4-butoxyphenyl)phenyl] pyridine-4-carboxylate.
What is the SMILES notation for [4-(4-butoxyphenyl)phenyl] pyridine-4-carboxylate?
The canonical SMILES for [4-(4-butoxyphenyl)phenyl] pyridine-4-carboxylate is CCCCOc1ccc(-c2ccc(OC(=O)c3ccncc3)cc2)cc1.
What is the InChIKey of [4-(4-butoxyphenyl)phenyl] pyridine-4-carboxylate?
The InChIKey is UNMLYCIHWMCIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3/c1-2-3-16-25-20-8-4-17(5-9-20)18-6-10-21(11-7-18)26-22(24)19-12-14-23-15-13-19/h4-15H,2-3,16H2,1H3.
What are the key properties of [4-(4-butoxyphenyl)phenyl] pyridine-4-carboxylate?
[4-(4-butoxyphenyl)phenyl] pyridine-4-carboxylate has a molecular weight of 347.41 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-butoxyphenyl)phenyl] pyridine-4-carboxylate is sourced from PubChem (CID 102269960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).