2-[4-(4-heptoxyphenyl)phenyl]-5-(4-methylphenyl)pyridine

C31H33NO — CID 102122193

IUPAC2-[4-(4-heptoxyphenyl)phenyl]-5-(4-methylphenyl)pyridine
SMILESCCCCCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(C)cc4)cn3)cc2)cc1
InChIInChI=1S/C31H33NO/c1-3-4-5-6-7-22-33-30-19-16-26(17-20-30)25-12-14-28(15-13-25)31-21-18-29(23-32-31)27-10-8-24(2)9-11-27/h8-21,23H,3-7,22H2,1-2H3
InChIKeyWHJQNTAOKQWILY-UHFFFAOYSA-N
MW435.61 g/mol
LogP8.74
Rot. Bonds10

About 2-[4-(4-heptoxyphenyl)phenyl]-5-(4-methylphenyl)pyridine

2-[4-(4-heptoxyphenyl)phenyl]-5-(4-methylphenyl)pyridine (PubChem CID 102122193) has the molecular formula C31H33NO and a molecular weight of 435.61 g/mol. Its IUPAC name is 2-[4-(4-heptoxyphenyl)phenyl]-5-(4-methylphenyl)pyridine.

Molecular Properties

Compound Name2-[4-(4-heptoxyphenyl)phenyl]-5-(4-methylphenyl)pyridine
PubChem CID102122193
Molecular FormulaC31H33NO
Molecular Weight435.61 g/mol
Exact Mass435.26
IUPAC Name2-[4-(4-heptoxyphenyl)phenyl]-5-(4-methylphenyl)pyridine
SMILESCCCCCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(C)cc4)cn3)cc2)cc1
InChIInChI=1S/C31H33NO/c1-3-4-5-6-7-22-33-30-19-16-26(17-20-30)25-12-14-28(15-13-25)31-21-18-29(23-32-31)27-10-8-24(2)9-11-27/h8-21,23H,3-7,22H2,1-2H3
InChIKeyWHJQNTAOKQWILY-UHFFFAOYSA-N
XLogP8.74
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-(4-pentoxyphenyl)pyridine
CID 96893655
5-(4-heptoxyphenyl)-2-(4-heptylphenyl)pyridine
CID 139601500
2,5-bis(4-hexoxyphenyl)pyrazine
CID 86183417
1-[4-[5-(4-hexoxyphenyl)-2-pyridinyl]phenyl]ethanone
CID 58428302
5-dodecyl-2-(4-octoxyphenyl)pyridine
CID 139626618
3,6-bis(4-decoxyphenyl)pyridazine
CID 101171713
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
6-(4-hexoxyphenyl)pyridine-3-carbonitrile
CID 3129237
2-[4-[2-(4-octoxyphenyl)ethyl]phenyl]-5-octylpyridine
CID 19841838
2,5-bis(4-hexoxyphenyl)pyrimidine
CID 23167568
5-(2-fluoropropoxy)-2-(4-octoxyphenyl)pyridine
CID 139772024

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-heptoxyphenyl)phenyl]-5-(4-methylphenyl)pyridine?
The IUPAC name of 2-[4-(4-heptoxyphenyl)phenyl]-5-(4-methylphenyl)pyridine (CID 102122193) is 2-[4-(4-heptoxyphenyl)phenyl]-5-(4-methylphenyl)pyridine.
What is the SMILES notation for 2-[4-(4-heptoxyphenyl)phenyl]-5-(4-methylphenyl)pyridine?
The canonical SMILES for 2-[4-(4-heptoxyphenyl)phenyl]-5-(4-methylphenyl)pyridine is CCCCCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(C)cc4)cn3)cc2)cc1.
What is the InChIKey of 2-[4-(4-heptoxyphenyl)phenyl]-5-(4-methylphenyl)pyridine?
The InChIKey is WHJQNTAOKQWILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO/c1-3-4-5-6-7-22-33-30-19-16-26(17-20-30)25-12-14-28(15-13-25)31-21-18-29(23-32-31)27-10-8-24(2)9-11-27/h8-21,23H,3-7,22H2,1-2H3.
What are the key properties of 2-[4-(4-heptoxyphenyl)phenyl]-5-(4-methylphenyl)pyridine?
2-[4-(4-heptoxyphenyl)phenyl]-5-(4-methylphenyl)pyridine has a molecular weight of 435.61 g/mol, XLogP of 8.74, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-heptoxyphenyl)phenyl]-5-(4-methylphenyl)pyridine is sourced from PubChem (CID 102122193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).