2-[1-[4-(4-heptoxyphenyl)phenyl]ethyl]-5-propylpyridine

C29H37NO — CID 19858906

IUPAC2-[1-[4-(4-heptoxyphenyl)phenyl]ethyl]-5-propylpyridine
SMILESCCCCCCCOc1ccc(-c2ccc(C(C)c3ccc(CCC)cn3)cc2)cc1
InChIInChI=1S/C29H37NO/c1-4-6-7-8-9-21-31-28-18-16-27(17-19-28)26-14-12-25(13-15-26)23(3)29-20-11-24(10-5-2)22-30-29/h11-20,22-23H,4-10,21H2,1-3H3
InChIKeyHXKVPVSDGWQRDT-UHFFFAOYSA-N
MW415.62 g/mol
LogP8.20
Rot. Bonds12

About 2-[1-[4-(4-heptoxyphenyl)phenyl]ethyl]-5-propylpyridine

2-[1-[4-(4-heptoxyphenyl)phenyl]ethyl]-5-propylpyridine (PubChem CID 19858906) has the molecular formula C29H37NO and a molecular weight of 415.62 g/mol. Its IUPAC name is 2-[1-[4-(4-heptoxyphenyl)phenyl]ethyl]-5-propylpyridine.

Molecular Properties

Compound Name2-[1-[4-(4-heptoxyphenyl)phenyl]ethyl]-5-propylpyridine
PubChem CID19858906
Molecular FormulaC29H37NO
Molecular Weight415.62 g/mol
Exact Mass415.29
IUPAC Name2-[1-[4-(4-heptoxyphenyl)phenyl]ethyl]-5-propylpyridine
SMILESCCCCCCCOc1ccc(-c2ccc(C(C)c3ccc(CCC)cn3)cc2)cc1
InChIInChI=1S/C29H37NO/c1-4-6-7-8-9-21-31-28-18-16-27(17-19-28)26-14-12-25(13-15-26)23(3)29-20-11-24(10-5-2)22-30-29/h11-20,22-23H,4-10,21H2,1-3H3
InChIKeyHXKVPVSDGWQRDT-UHFFFAOYSA-N
XLogP8.20
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.62
LogP ≤ 58.20
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-heptyl-2-[1-[4-(4-octoxyphenyl)phenyl]ethyl]pyridine
CID 19859422
2-[1-(4-pentoxyphenyl)ethyl]-5-propylpyridine
CID 19859674
2-[1-[4-(4-pentoxyphenyl)phenyl]ethyl]-5-pentylpyridine
CID 19859124
5-heptyl-2-[1-[4-(4-propoxyphenyl)phenyl]ethyl]pyridine
CID 19859414
2-[1-(4-heptoxyphenyl)ethyl]-5-octylpyridine
CID 19859021
2-[1-(4-octoxyphenyl)ethyl]-5-pentylpyridine
CID 19859018
5-butyl-2-[1-(4-octoxyphenyl)ethyl]pyridine
CID 19859623
2-[1-(4-heptoxyphenyl)ethyl]-5-heptylpyridine
CID 19858643
2-[1-(4-butoxyphenyl)ethyl]-5-ethylpyridine
CID 19858932
2-[1-(4-ethoxyphenyl)ethyl]-5-hexylpyridine
CID 19858713
2-[1-(4-methoxyphenyl)ethyl]-5-pentylpyridine
CID 19858872
5-butyl-2-[1-(4-methoxyphenyl)ethyl]pyridine
CID 19858973

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(4-heptoxyphenyl)phenyl]ethyl]-5-propylpyridine?
The IUPAC name of 2-[1-[4-(4-heptoxyphenyl)phenyl]ethyl]-5-propylpyridine (CID 19858906) is 2-[1-[4-(4-heptoxyphenyl)phenyl]ethyl]-5-propylpyridine.
What is the SMILES notation for 2-[1-[4-(4-heptoxyphenyl)phenyl]ethyl]-5-propylpyridine?
The canonical SMILES for 2-[1-[4-(4-heptoxyphenyl)phenyl]ethyl]-5-propylpyridine is CCCCCCCOc1ccc(-c2ccc(C(C)c3ccc(CCC)cn3)cc2)cc1.
What is the InChIKey of 2-[1-[4-(4-heptoxyphenyl)phenyl]ethyl]-5-propylpyridine?
The InChIKey is HXKVPVSDGWQRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO/c1-4-6-7-8-9-21-31-28-18-16-27(17-19-28)26-14-12-25(13-15-26)23(3)29-20-11-24(10-5-2)22-30-29/h11-20,22-23H,4-10,21H2,1-3H3.
What are the key properties of 2-[1-[4-(4-heptoxyphenyl)phenyl]ethyl]-5-propylpyridine?
2-[1-[4-(4-heptoxyphenyl)phenyl]ethyl]-5-propylpyridine has a molecular weight of 415.62 g/mol, XLogP of 8.20, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(4-heptoxyphenyl)phenyl]ethyl]-5-propylpyridine is sourced from PubChem (CID 19858906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).