5-hexoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine;5-pentoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine

C55H72N2O2 — CID 70383060

IUPAC5-hexoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine;5-pentoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine
SMILESCCCCCCOc1ccc(C#Cc2ccc(C3CCC(CCC)CC3)cc2)nc1.CCCCCOc1ccc(C#Cc2ccc(C3CCC(CCC)CC3)cc2)nc1
InChIInChI=1S/C28H37NO.C27H35NO/c1-3-5-6-7-21-30-28-20-19-27(29-22-28)18-13-24-11-16-26(17-12-24)25-14-9-23(8-4-2)10-15-25;1-3-5-6-20-29-27-19-18-26(28-21-27)17-12-23-10-15-25(16-11-23)24-13-8-22(7-4-2)9-14-24/h11-12,16-17,19-20,22-23,25H,3-10,14-15,21H2,1-2H3;10-11,15-16,18-19,21-22,24H,3-9,13-14,20H2,1-2H3
InChIKeyUDLLKZCRLGBCFO-UHFFFAOYSA-N
MW793.19 g/mol
LogP14.64
Rot. Bonds17

About 5-hexoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine;5-pentoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine

5-hexoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine;5-pentoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine (PubChem CID 70383060) has the molecular formula C55H72N2O2 and a molecular weight of 793.19 g/mol. Its IUPAC name is 5-hexoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine;5-pentoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine.

Molecular Properties

Compound Name5-hexoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine;5-pentoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine
PubChem CID70383060
Molecular FormulaC55H72N2O2
Molecular Weight793.19 g/mol
Exact Mass792.56
IUPAC Name5-hexoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine;5-pentoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine
SMILESCCCCCCOc1ccc(C#Cc2ccc(C3CCC(CCC)CC3)cc2)nc1.CCCCCOc1ccc(C#Cc2ccc(C3CCC(CCC)CC3)cc2)nc1
InChIInChI=1S/C28H37NO.C27H35NO/c1-3-5-6-7-21-30-28-20-19-27(29-22-28)18-13-24-11-16-26(17-12-24)25-14-9-23(8-4-2)10-15-25;1-3-5-6-20-29-27-19-18-26(28-21-27)17-12-23-10-15-25(16-11-23)24-13-8-22(7-4-2)9-14-24/h11-12,16-17,19-20,22-23,25H,3-10,14-15,21H2,1-2H3;10-11,15-16,18-19,21-22,24H,3-9,13-14,20H2,1-2H3
InChIKeyUDLLKZCRLGBCFO-UHFFFAOYSA-N
XLogP14.64
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.19
LogP ≤ 514.64
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-butoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine;5-propoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine
CID 161141309
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
5-hexoxy-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]pyrimidine
CID 19984266
2,5-bis[2-(4-heptoxyphenyl)ethynyl]pyridine
CID 58721235
2-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-5-propylpyridine
CID 19984532
2-[2-(4-ethylphenyl)ethynyl]-5-octoxypyridine
CID 19985091
1-(6-phenoxyhexoxy)-4-(4-propylcyclohexyl)benzene
CID 102047471
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763
5-heptoxy-2-[2-(4-pentylphenyl)ethynyl]pyridine
CID 19983962
2-[2-(4-butylphenyl)ethynyl]-5-heptoxypyridine
CID 19984473

Frequently Asked Questions

What is the IUPAC name of 5-hexoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine;5-pentoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine?
The IUPAC name of 5-hexoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine;5-pentoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine (CID 70383060) is 5-hexoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine;5-pentoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine.
What is the SMILES notation for 5-hexoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine;5-pentoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine?
The canonical SMILES for 5-hexoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine;5-pentoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine is CCCCCCOc1ccc(C#Cc2ccc(C3CCC(CCC)CC3)cc2)nc1.CCCCCOc1ccc(C#Cc2ccc(C3CCC(CCC)CC3)cc2)nc1.
What is the InChIKey of 5-hexoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine;5-pentoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine?
The InChIKey is UDLLKZCRLGBCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO.C27H35NO/c1-3-5-6-7-21-30-28-20-19-27(29-22-28)18-13-24-11-16-26(17-12-24)25-14-9-23(8-4-2)10-15-25;1-3-5-6-20-29-27-19-18-26(28-21-27)17-12-23-10-15-25(16-11-23)24-13-8-22(7-4-2)9-14-24/h11-12,16-17,19-20,22-23,25H,3-10,14-15,21H2,1-2H3;10-11,15-16,18-19,21-22,24H,3-9,13-14,20H2,1-2H3.
What are the key properties of 5-hexoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine;5-pentoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine?
5-hexoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine;5-pentoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine has a molecular weight of 793.19 g/mol, XLogP of 14.64, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine;5-pentoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine is sourced from PubChem (CID 70383060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).