(4-ethoxyphenyl) 4-(5-propyl-2-pyridinyl)benzoate

C23H23NO3 — CID 5114190

IUPAC(4-ethoxyphenyl) 4-(5-propyl-2-pyridinyl)benzoate
SMILESCCCc1ccc(-c2ccc(C(=O)Oc3ccc(OCC)cc3)cc2)nc1
InChIInChI=1S/C23H23NO3/c1-3-5-17-6-15-22(24-16-17)18-7-9-19(10-8-18)23(25)27-21-13-11-20(12-14-21)26-4-2/h6-16H,3-5H2,1-2H3
InChIKeyCLZDSYRYXVEPBP-UHFFFAOYSA-N
MW361.44 g/mol
LogP5.32
Rot. Bonds7

About (4-ethoxyphenyl) 4-(5-propyl-2-pyridinyl)benzoate

(4-ethoxyphenyl) 4-(5-propyl-2-pyridinyl)benzoate (PubChem CID 5114190) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is (4-ethoxyphenyl) 4-(5-propyl-2-pyridinyl)benzoate.

Molecular Properties

Compound Name(4-ethoxyphenyl) 4-(5-propyl-2-pyridinyl)benzoate
PubChem CID5114190
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name(4-ethoxyphenyl) 4-(5-propyl-2-pyridinyl)benzoate
SMILESCCCc1ccc(-c2ccc(C(=O)Oc3ccc(OCC)cc3)cc2)nc1
InChIInChI=1S/C23H23NO3/c1-3-5-17-6-15-22(24-16-17)18-7-9-19(10-8-18)23(25)27-21-13-11-20(12-14-21)26-4-2/h6-16H,3-5H2,1-2H3
InChIKeyCLZDSYRYXVEPBP-UHFFFAOYSA-N
XLogP5.32
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.44
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-ethoxyphenyl) 4-(5-propyl-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

Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl) 4-(5-propyl-2-pyridinyl)benzoate?
The IUPAC name of (4-ethoxyphenyl) 4-(5-propyl-2-pyridinyl)benzoate (CID 5114190) is (4-ethoxyphenyl) 4-(5-propyl-2-pyridinyl)benzoate.
What is the SMILES notation for (4-ethoxyphenyl) 4-(5-propyl-2-pyridinyl)benzoate?
The canonical SMILES for (4-ethoxyphenyl) 4-(5-propyl-2-pyridinyl)benzoate is CCCc1ccc(-c2ccc(C(=O)Oc3ccc(OCC)cc3)cc2)nc1.
What is the InChIKey of (4-ethoxyphenyl) 4-(5-propyl-2-pyridinyl)benzoate?
The InChIKey is CLZDSYRYXVEPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3/c1-3-5-17-6-15-22(24-16-17)18-7-9-19(10-8-18)23(25)27-21-13-11-20(12-14-21)26-4-2/h6-16H,3-5H2,1-2H3.
What are the key properties of (4-ethoxyphenyl) 4-(5-propyl-2-pyridinyl)benzoate?
(4-ethoxyphenyl) 4-(5-propyl-2-pyridinyl)benzoate has a molecular weight of 361.44 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl) 4-(5-propyl-2-pyridinyl)benzoate is sourced from PubChem (CID 5114190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).