1-[4-(4-nonylphenyl)phenyl]propyl 6-octylpyridine-3-carboxylate

C38H53NO2 — CID 54188080

IUPAC1-[4-(4-nonylphenyl)phenyl]propyl 6-octylpyridine-3-carboxylate
SMILESCCCCCCCCCc1ccc(-c2ccc(C(CC)OC(=O)c3ccc(CCCCCCCC)nc3)cc2)cc1
InChIInChI=1S/C38H53NO2/c1-4-7-9-11-13-14-16-18-31-20-22-32(23-21-31)33-24-26-34(27-25-33)37(6-3)41-38(40)35-28-29-36(39-30-35)19-17-15-12-10-8-5-2/h20-30,37H,4-19H2,1-3H3
InChIKeyPGNLOMSGJMHXNU-UHFFFAOYSA-N
MW555.85 g/mol
LogP11.25
Rot. Bonds20

About 1-[4-(4-nonylphenyl)phenyl]propyl 6-octylpyridine-3-carboxylate

1-[4-(4-nonylphenyl)phenyl]propyl 6-octylpyridine-3-carboxylate (PubChem CID 54188080) has the molecular formula C38H53NO2 and a molecular weight of 555.85 g/mol. Its IUPAC name is 1-[4-(4-nonylphenyl)phenyl]propyl 6-octylpyridine-3-carboxylate.

Molecular Properties

Compound Name1-[4-(4-nonylphenyl)phenyl]propyl 6-octylpyridine-3-carboxylate
PubChem CID54188080
Molecular FormulaC38H53NO2
Molecular Weight555.85 g/mol
Exact Mass555.41
IUPAC Name1-[4-(4-nonylphenyl)phenyl]propyl 6-octylpyridine-3-carboxylate
SMILESCCCCCCCCCc1ccc(-c2ccc(C(CC)OC(=O)c3ccc(CCCCCCCC)nc3)cc2)cc1
InChIInChI=1S/C38H53NO2/c1-4-7-9-11-13-14-16-18-31-20-22-32(23-21-31)33-24-26-34(27-25-33)37(6-3)41-38(40)35-28-29-36(39-30-35)19-17-15-12-10-8-5-2/h20-30,37H,4-19H2,1-3H3
InChIKeyPGNLOMSGJMHXNU-UHFFFAOYSA-N
XLogP11.25
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.85
LogP ≤ 511.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-nonylphenyl)phenyl]propyl 6-octylpyridine-3-carboxylate?
The IUPAC name of 1-[4-(4-nonylphenyl)phenyl]propyl 6-octylpyridine-3-carboxylate (CID 54188080) is 1-[4-(4-nonylphenyl)phenyl]propyl 6-octylpyridine-3-carboxylate.
What is the SMILES notation for 1-[4-(4-nonylphenyl)phenyl]propyl 6-octylpyridine-3-carboxylate?
The canonical SMILES for 1-[4-(4-nonylphenyl)phenyl]propyl 6-octylpyridine-3-carboxylate is CCCCCCCCCc1ccc(-c2ccc(C(CC)OC(=O)c3ccc(CCCCCCCC)nc3)cc2)cc1.
What is the InChIKey of 1-[4-(4-nonylphenyl)phenyl]propyl 6-octylpyridine-3-carboxylate?
The InChIKey is PGNLOMSGJMHXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53NO2/c1-4-7-9-11-13-14-16-18-31-20-22-32(23-21-31)33-24-26-34(27-25-33)37(6-3)41-38(40)35-28-29-36(39-30-35)19-17-15-12-10-8-5-2/h20-30,37H,4-19H2,1-3H3.
What are the key properties of 1-[4-(4-nonylphenyl)phenyl]propyl 6-octylpyridine-3-carboxylate?
1-[4-(4-nonylphenyl)phenyl]propyl 6-octylpyridine-3-carboxylate has a molecular weight of 555.85 g/mol, XLogP of 11.25, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-nonylphenyl)phenyl]propyl 6-octylpyridine-3-carboxylate is sourced from PubChem (CID 54188080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).