1-[4-(4-nonoxyphenyl)phenyl]propyl 5-octylpyridine-2-carboxylate

C38H53NO3 — CID 54138721

IUPAC1-[4-(4-nonoxyphenyl)phenyl]propyl 5-octylpyridine-2-carboxylate
SMILESCCCCCCCCCOc1ccc(-c2ccc(C(CC)OC(=O)c3ccc(CCCCCCCC)cn3)cc2)cc1
InChIInChI=1S/C38H53NO3/c1-4-7-9-11-13-15-17-29-41-35-26-24-33(25-27-35)32-20-22-34(23-21-32)37(6-3)42-38(40)36-28-19-31(30-39-36)18-16-14-12-10-8-5-2/h19-28,30,37H,4-18,29H2,1-3H3
InChIKeyNZOJIVCDIPTDIP-UHFFFAOYSA-N
MW571.85 g/mol
LogP11.09
Rot. Bonds21

About 1-[4-(4-nonoxyphenyl)phenyl]propyl 5-octylpyridine-2-carboxylate

1-[4-(4-nonoxyphenyl)phenyl]propyl 5-octylpyridine-2-carboxylate (PubChem CID 54138721) has the molecular formula C38H53NO3 and a molecular weight of 571.85 g/mol. Its IUPAC name is 1-[4-(4-nonoxyphenyl)phenyl]propyl 5-octylpyridine-2-carboxylate.

Molecular Properties

Compound Name1-[4-(4-nonoxyphenyl)phenyl]propyl 5-octylpyridine-2-carboxylate
PubChem CID54138721
Molecular FormulaC38H53NO3
Molecular Weight571.85 g/mol
Exact Mass571.40
IUPAC Name1-[4-(4-nonoxyphenyl)phenyl]propyl 5-octylpyridine-2-carboxylate
SMILESCCCCCCCCCOc1ccc(-c2ccc(C(CC)OC(=O)c3ccc(CCCCCCCC)cn3)cc2)cc1
InChIInChI=1S/C38H53NO3/c1-4-7-9-11-13-15-17-29-41-35-26-24-33(25-27-35)32-20-22-34(23-21-32)37(6-3)42-38(40)36-28-19-31(30-39-36)18-16-14-12-10-8-5-2/h19-28,30,37H,4-18,29H2,1-3H3
InChIKeyNZOJIVCDIPTDIP-UHFFFAOYSA-N
XLogP11.09
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.85
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-nonylphenyl)propyl 5-heptylpyridine-2-carboxylate
CID 54388915
1-(4-pentylphenyl)propyl 4-(4-ethoxyphenyl)benzoate
CID 54440327
1-(4-nonylphenyl)propyl 5-nonylpyrimidine-2-carboxylate
CID 54146952
5-heptyl-2-[1-[4-(4-octoxyphenyl)phenyl]ethyl]pyridine
CID 19859422
5-dodecyl-2-(4-octoxyphenyl)pyridine
CID 139626618
1-(4-decylphenyl)propyl 6-hexoxypyridine-3-carboxylate
CID 54438847
2-[1-[4-(4-pentoxyphenyl)phenyl]ethyl]-5-pentylpyridine
CID 19859124
1-(4-propoxyphenyl)propyl 2-pentylpyrimidine-5-carboxylate
CID 54404893
2-[4-[2-(4-octoxyphenyl)ethyl]phenyl]-5-octylpyridine
CID 19841838
propan-2-yl 5-butylpyridine-2-carboxylate
CID 67977918
(4-pentoxyphenyl) 4-(5-pentyl-2-pyridinyl)benzoate
CID 3539341
5-heptyl-2-[1-[4-(4-propoxyphenyl)phenyl]ethyl]pyridine
CID 19859414

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-nonoxyphenyl)phenyl]propyl 5-octylpyridine-2-carboxylate?
The IUPAC name of 1-[4-(4-nonoxyphenyl)phenyl]propyl 5-octylpyridine-2-carboxylate (CID 54138721) is 1-[4-(4-nonoxyphenyl)phenyl]propyl 5-octylpyridine-2-carboxylate.
What is the SMILES notation for 1-[4-(4-nonoxyphenyl)phenyl]propyl 5-octylpyridine-2-carboxylate?
The canonical SMILES for 1-[4-(4-nonoxyphenyl)phenyl]propyl 5-octylpyridine-2-carboxylate is CCCCCCCCCOc1ccc(-c2ccc(C(CC)OC(=O)c3ccc(CCCCCCCC)cn3)cc2)cc1.
What is the InChIKey of 1-[4-(4-nonoxyphenyl)phenyl]propyl 5-octylpyridine-2-carboxylate?
The InChIKey is NZOJIVCDIPTDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53NO3/c1-4-7-9-11-13-15-17-29-41-35-26-24-33(25-27-35)32-20-22-34(23-21-32)37(6-3)42-38(40)36-28-19-31(30-39-36)18-16-14-12-10-8-5-2/h19-28,30,37H,4-18,29H2,1-3H3.
What are the key properties of 1-[4-(4-nonoxyphenyl)phenyl]propyl 5-octylpyridine-2-carboxylate?
1-[4-(4-nonoxyphenyl)phenyl]propyl 5-octylpyridine-2-carboxylate has a molecular weight of 571.85 g/mol, XLogP of 11.09, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-nonoxyphenyl)phenyl]propyl 5-octylpyridine-2-carboxylate is sourced from PubChem (CID 54138721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).