2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-propylpyridine

C46H60N2O — CID 70425981

IUPAC2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-propylpyridine
SMILESCCCc1ccc(-c2ccc(C(OC(c3ccc(-c4ccc(CCC)cn4)cc3)C3CCC(CC)CC3)C3CCC(CC)CC3)cc2)nc1
InChIInChI=1S/C46H60N2O/c1-5-9-35-15-29-43(47-31-35)37-21-25-41(26-22-37)45(39-17-11-33(7-3)12-18-39)49-46(40-19-13-34(8-4)14-20-40)42-27-23-38(24-28-42)44-30-16-36(10-6-2)32-48-44/h15-16,21-34,39-40,45-46H,5-14,17-20H2,1-4H3
InChIKeyFMJQHPWIJYASMR-UHFFFAOYSA-N
MW657.00 g/mol
LogP12.95
Rot. Bonds14

About 2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-propylpyridine

2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-propylpyridine (PubChem CID 70425981) has the molecular formula C46H60N2O and a molecular weight of 657.00 g/mol. Its IUPAC name is 2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-propylpyridine.

Molecular Properties

Compound Name2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-propylpyridine
PubChem CID70425981
Molecular FormulaC46H60N2O
Molecular Weight657.00 g/mol
Exact Mass656.47
IUPAC Name2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-propylpyridine
SMILESCCCc1ccc(-c2ccc(C(OC(c3ccc(-c4ccc(CCC)cn4)cc3)C3CCC(CC)CC3)C3CCC(CC)CC3)cc2)nc1
InChIInChI=1S/C46H60N2O/c1-5-9-35-15-29-43(47-31-35)37-21-25-41(26-22-37)45(39-17-11-33(7-3)12-18-39)49-46(40-19-13-34(8-4)14-20-40)42-27-23-38(24-28-42)44-30-16-36(10-6-2)32-48-44/h15-16,21-34,39-40,45-46H,5-14,17-20H2,1-4H3
InChIKeyFMJQHPWIJYASMR-UHFFFAOYSA-N
XLogP12.95
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.00
LogP ≤ 512.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-propylpyridine?
The IUPAC name of 2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-propylpyridine (CID 70425981) is 2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-propylpyridine.
What is the SMILES notation for 2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-propylpyridine?
The canonical SMILES for 2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-propylpyridine is CCCc1ccc(-c2ccc(C(OC(c3ccc(-c4ccc(CCC)cn4)cc3)C3CCC(CC)CC3)C3CCC(CC)CC3)cc2)nc1.
What is the InChIKey of 2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-propylpyridine?
The InChIKey is FMJQHPWIJYASMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60N2O/c1-5-9-35-15-29-43(47-31-35)37-21-25-41(26-22-37)45(39-17-11-33(7-3)12-18-39)49-46(40-19-13-34(8-4)14-20-40)42-27-23-38(24-28-42)44-30-16-36(10-6-2)32-48-44/h15-16,21-34,39-40,45-46H,5-14,17-20H2,1-4H3.
What are the key properties of 2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-propylpyridine?
2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-propylpyridine has a molecular weight of 657.00 g/mol, XLogP of 12.95, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-propylpyridine is sourced from PubChem (CID 70425981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).