(4-pentoxyphenyl) 4-(5-pentyl-2-pyridinyl)benzoate

C28H33NO3 — CID 3539341

IUPAC(4-pentoxyphenyl) 4-(5-pentyl-2-pyridinyl)benzoate
SMILESCCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(CCCCC)cn3)cc2)cc1
InChIInChI=1S/C28H33NO3/c1-3-5-7-9-22-10-19-27(29-21-22)23-11-13-24(14-12-23)28(30)32-26-17-15-25(16-18-26)31-20-8-6-4-2/h10-19,21H,3-9,20H2,1-2H3
InChIKeyFCDZLJMNYINJRW-UHFFFAOYSA-N
MW431.58 g/mol
LogP7.27
Rot. Bonds12

About (4-pentoxyphenyl) 4-(5-pentyl-2-pyridinyl)benzoate

(4-pentoxyphenyl) 4-(5-pentyl-2-pyridinyl)benzoate (PubChem CID 3539341) has the molecular formula C28H33NO3 and a molecular weight of 431.58 g/mol. Its IUPAC name is (4-pentoxyphenyl) 4-(5-pentyl-2-pyridinyl)benzoate.

Molecular Properties

Compound Name(4-pentoxyphenyl) 4-(5-pentyl-2-pyridinyl)benzoate
PubChem CID3539341
Molecular FormulaC28H33NO3
Molecular Weight431.58 g/mol
Exact Mass431.25
IUPAC Name(4-pentoxyphenyl) 4-(5-pentyl-2-pyridinyl)benzoate
SMILESCCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(CCCCC)cn3)cc2)cc1
InChIInChI=1S/C28H33NO3/c1-3-5-7-9-22-10-19-27(29-21-22)23-11-13-24(14-12-23)28(30)32-26-17-15-25(16-18-26)31-20-8-6-4-2/h10-19,21H,3-9,20H2,1-2H3
InChIKeyFCDZLJMNYINJRW-UHFFFAOYSA-N
XLogP7.27
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 57.27
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-pentoxyphenyl) 4-(5-pentyl-2-pyridinyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(5-propyl-2-pyridinyl)phenyl] 4-butoxybenzoate
CID 5027544
[4-(5-decoxy-2-pyridinyl)phenyl] 4-decylbenzoate
CID 139624208
[4-(5-hexoxy-2-pyridinyl)phenyl] 4-hexylbenzoate
CID 139624097
[4-(5-decoxy-2-pyridinyl)phenyl] 4-octylbenzoate
CID 139624169
[6-(4-heptoxyphenyl)-3-pyridinyl] 4-hexylbenzoate
CID 139624084
[6-(4-butoxyphenyl)-3-pyridinyl] 4-nonylbenzoate
CID 139624220
[6-(4-hexoxyphenyl)-3-pyridinyl] 4-butylbenzoate
CID 139624157
(4-hexylphenyl) 4-(5-ethyl-2-pyridinyl)benzoate
CID 3941516
[4-(5-hexyl-2-pyridinyl)phenyl] 4-[9-(2-methylprop-2-enoyloxy)nonoxy]benzoate
CID 19809997
[4-(5-heptyl-2-pyridinyl)phenyl] 4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate
CID 19809883
[6-(4-butoxyphenyl)-3-pyridinyl] 4-butylbenzoate
CID 139624232
[4-[5-(hexoxymethyl)-2-pyridinyl]phenyl] 4-octylbenzoate
CID 139624183

Frequently Asked Questions

What is the IUPAC name of (4-pentoxyphenyl) 4-(5-pentyl-2-pyridinyl)benzoate?
The IUPAC name of (4-pentoxyphenyl) 4-(5-pentyl-2-pyridinyl)benzoate (CID 3539341) is (4-pentoxyphenyl) 4-(5-pentyl-2-pyridinyl)benzoate.
What is the SMILES notation for (4-pentoxyphenyl) 4-(5-pentyl-2-pyridinyl)benzoate?
The canonical SMILES for (4-pentoxyphenyl) 4-(5-pentyl-2-pyridinyl)benzoate is CCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(CCCCC)cn3)cc2)cc1.
What is the InChIKey of (4-pentoxyphenyl) 4-(5-pentyl-2-pyridinyl)benzoate?
The InChIKey is FCDZLJMNYINJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO3/c1-3-5-7-9-22-10-19-27(29-21-22)23-11-13-24(14-12-23)28(30)32-26-17-15-25(16-18-26)31-20-8-6-4-2/h10-19,21H,3-9,20H2,1-2H3.
What are the key properties of (4-pentoxyphenyl) 4-(5-pentyl-2-pyridinyl)benzoate?
(4-pentoxyphenyl) 4-(5-pentyl-2-pyridinyl)benzoate has a molecular weight of 431.58 g/mol, XLogP of 7.27, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentoxyphenyl) 4-(5-pentyl-2-pyridinyl)benzoate is sourced from PubChem (CID 3539341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).