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

C24H25NO3 — CID 4015599

IUPAC(4-propoxyphenyl) 4-(5-propyl-2-pyridinyl)benzoate
SMILESCCCOc1ccc(OC(=O)c2ccc(-c3ccc(CCC)cn3)cc2)cc1
InChIInChI=1S/C24H25NO3/c1-3-5-18-6-15-23(25-17-18)19-7-9-20(10-8-19)24(26)28-22-13-11-21(12-14-22)27-16-4-2/h6-15,17H,3-5,16H2,1-2H3
InChIKeyGFFCDFMSSXNGBW-UHFFFAOYSA-N
MW375.47 g/mol
LogP5.71
Rot. Bonds8

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

(4-propoxyphenyl) 4-(5-propyl-2-pyridinyl)benzoate (PubChem CID 4015599) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is (4-propoxyphenyl) 4-(5-propyl-2-pyridinyl)benzoate.

Molecular Properties

Compound Name(4-propoxyphenyl) 4-(5-propyl-2-pyridinyl)benzoate
PubChem CID4015599
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Name(4-propoxyphenyl) 4-(5-propyl-2-pyridinyl)benzoate
SMILESCCCOc1ccc(OC(=O)c2ccc(-c3ccc(CCC)cn3)cc2)cc1
InChIInChI=1S/C24H25NO3/c1-3-5-18-6-15-23(25-17-18)19-7-9-20(10-8-19)24(26)28-22-13-11-21(12-14-22)27-16-4-2/h6-15,17H,3-5,16H2,1-2H3
InChIKeyGFFCDFMSSXNGBW-UHFFFAOYSA-N
XLogP5.71
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-propoxyphenyl) 4-(5-propyl-2-pyridinyl)benzoate?
The IUPAC name of (4-propoxyphenyl) 4-(5-propyl-2-pyridinyl)benzoate (CID 4015599) is (4-propoxyphenyl) 4-(5-propyl-2-pyridinyl)benzoate.
What is the SMILES notation for (4-propoxyphenyl) 4-(5-propyl-2-pyridinyl)benzoate?
The canonical SMILES for (4-propoxyphenyl) 4-(5-propyl-2-pyridinyl)benzoate is CCCOc1ccc(OC(=O)c2ccc(-c3ccc(CCC)cn3)cc2)cc1.
What is the InChIKey of (4-propoxyphenyl) 4-(5-propyl-2-pyridinyl)benzoate?
The InChIKey is GFFCDFMSSXNGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3/c1-3-5-18-6-15-23(25-17-18)19-7-9-20(10-8-19)24(26)28-22-13-11-21(12-14-22)27-16-4-2/h6-15,17H,3-5,16H2,1-2H3.
What are the key properties of (4-propoxyphenyl) 4-(5-propyl-2-pyridinyl)benzoate?
(4-propoxyphenyl) 4-(5-propyl-2-pyridinyl)benzoate has a molecular weight of 375.47 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propoxyphenyl) 4-(5-propyl-2-pyridinyl)benzoate is sourced from PubChem (CID 4015599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).