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

C25H25NO4 — CID 3288209

IUPAC(4-methoxycarbonylphenyl) 4-(5-pentyl-2-pyridinyl)benzoate
SMILESCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC)cc3)cc2)nc1
InChIInChI=1S/C25H25NO4/c1-3-4-5-6-18-7-16-23(26-17-18)19-8-10-21(11-9-19)25(28)30-22-14-12-20(13-15-22)24(27)29-2/h7-17H,3-6H2,1-2H3
InChIKeyDFXLFSBPYCLFEL-UHFFFAOYSA-N
MW403.48 g/mol
LogP5.49
Rot. Bonds8

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

(4-methoxycarbonylphenyl) 4-(5-pentyl-2-pyridinyl)benzoate (PubChem CID 3288209) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 4-(5-pentyl-2-pyridinyl)benzoate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 4-(5-pentyl-2-pyridinyl)benzoate
PubChem CID3288209
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Name(4-methoxycarbonylphenyl) 4-(5-pentyl-2-pyridinyl)benzoate
SMILESCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC)cc3)cc2)nc1
InChIInChI=1S/C25H25NO4/c1-3-4-5-6-18-7-16-23(26-17-18)19-8-10-21(11-9-19)25(28)30-22-14-12-20(13-15-22)24(27)29-2/h7-17H,3-6H2,1-2H3
InChIKeyDFXLFSBPYCLFEL-UHFFFAOYSA-N
XLogP5.49
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.48
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 4-(5-pentyl-2-pyridinyl)benzoate?
The IUPAC name of (4-methoxycarbonylphenyl) 4-(5-pentyl-2-pyridinyl)benzoate (CID 3288209) is (4-methoxycarbonylphenyl) 4-(5-pentyl-2-pyridinyl)benzoate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 4-(5-pentyl-2-pyridinyl)benzoate?
The canonical SMILES for (4-methoxycarbonylphenyl) 4-(5-pentyl-2-pyridinyl)benzoate is CCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC)cc3)cc2)nc1.
What is the InChIKey of (4-methoxycarbonylphenyl) 4-(5-pentyl-2-pyridinyl)benzoate?
The InChIKey is DFXLFSBPYCLFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4/c1-3-4-5-6-18-7-16-23(26-17-18)19-8-10-21(11-9-19)25(28)30-22-14-12-20(13-15-22)24(27)29-2/h7-17H,3-6H2,1-2H3.
What are the key properties of (4-methoxycarbonylphenyl) 4-(5-pentyl-2-pyridinyl)benzoate?
(4-methoxycarbonylphenyl) 4-(5-pentyl-2-pyridinyl)benzoate has a molecular weight of 403.48 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 4-(5-pentyl-2-pyridinyl)benzoate is sourced from PubChem (CID 3288209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).