5-butoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine;5-propoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine

C51H64N2O2 — CID 161141309

IUPAC5-butoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine;5-propoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine
SMILESCCCCOc1ccc(C#Cc2ccc(C3CCC(CCC)CC3)cc2)nc1.CCCOc1ccc(C#Cc2ccc(C3CCC(CCC)CC3)cc2)nc1
InChIInChI=1S/C26H33NO.C25H31NO/c1-3-5-19-28-26-18-17-25(27-20-26)16-11-22-9-14-24(15-10-22)23-12-7-21(6-4-2)8-13-23;1-3-5-20-6-11-22(12-7-20)23-13-8-21(9-14-23)10-15-24-16-17-25(19-26-24)27-18-4-2/h9-10,14-15,17-18,20-21,23H,3-8,12-13,19H2,1-2H3;8-9,13-14,16-17,19-20,22H,3-7,11-12,18H2,1-2H3
InChIKeyUNMDNJBFEHBKHA-UHFFFAOYSA-N
MW737.08 g/mol
LogP13.08
Rot. Bonds13

About 5-butoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine;5-propoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine

5-butoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine;5-propoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine (PubChem CID 161141309) has the molecular formula C51H64N2O2 and a molecular weight of 737.08 g/mol. Its IUPAC name is 5-butoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine;5-propoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine.

Molecular Properties

Compound Name5-butoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine;5-propoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine
PubChem CID161141309
Molecular FormulaC51H64N2O2
Molecular Weight737.08 g/mol
Exact Mass736.50
IUPAC Name5-butoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine;5-propoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine
SMILESCCCCOc1ccc(C#Cc2ccc(C3CCC(CCC)CC3)cc2)nc1.CCCOc1ccc(C#Cc2ccc(C3CCC(CCC)CC3)cc2)nc1
InChIInChI=1S/C26H33NO.C25H31NO/c1-3-5-19-28-26-18-17-25(27-20-26)16-11-22-9-14-24(15-10-22)23-12-7-21(6-4-2)8-13-23;1-3-5-20-6-11-22(12-7-20)23-13-8-21(9-14-23)10-15-24-16-17-25(19-26-24)27-18-4-2/h9-10,14-15,17-18,20-21,23H,3-8,12-13,19H2,1-2H3;8-9,13-14,16-17,19-20,22H,3-7,11-12,18H2,1-2H3
InChIKeyUNMDNJBFEHBKHA-UHFFFAOYSA-N
XLogP13.08
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.08
LogP ≤ 513.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-hexoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine;5-pentoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine
CID 70383060
1-(4-methylcyclohexyl)-4-[2-(4-propoxyphenyl)ethynyl]benzene
CID 58933295
2-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-5-propylpyridine
CID 19984532
1-(4-butylcyclohexyl)-4-[2-(4-ethoxyphenyl)ethynyl]benzene
CID 23391128
1-ethoxy-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzene
CID 67864703
1-(6-phenoxyhexoxy)-4-(4-propylcyclohexyl)benzene
CID 102047471
2-fluoro-1-propoxy-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 67864505
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
1-(2-methoxyethoxy)-4-(4-propylcyclohexyl)benzene
CID 21043309

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine;5-propoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine?
The IUPAC name of 5-butoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine;5-propoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine (CID 161141309) is 5-butoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine;5-propoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine.
What is the SMILES notation for 5-butoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine;5-propoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine?
The canonical SMILES for 5-butoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine;5-propoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine is CCCCOc1ccc(C#Cc2ccc(C3CCC(CCC)CC3)cc2)nc1.CCCOc1ccc(C#Cc2ccc(C3CCC(CCC)CC3)cc2)nc1.
What is the InChIKey of 5-butoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine;5-propoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine?
The InChIKey is UNMDNJBFEHBKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO.C25H31NO/c1-3-5-19-28-26-18-17-25(27-20-26)16-11-22-9-14-24(15-10-22)23-12-7-21(6-4-2)8-13-23;1-3-5-20-6-11-22(12-7-20)23-13-8-21(9-14-23)10-15-24-16-17-25(19-26-24)27-18-4-2/h9-10,14-15,17-18,20-21,23H,3-8,12-13,19H2,1-2H3;8-9,13-14,16-17,19-20,22H,3-7,11-12,18H2,1-2H3.
What are the key properties of 5-butoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine;5-propoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine?
5-butoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine;5-propoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine has a molecular weight of 737.08 g/mol, XLogP of 13.08, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine;5-propoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine is sourced from PubChem (CID 161141309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).