2-[4-[[4-[[4-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-3,5-dimethylphenyl]methyl]cyclohexyl]methyl]cyclohexyl]-5-[(E)-prop-1-enyl]pyridine

C54H75F2NO — CID 58383725

IUPAC2-[4-[[4-[[4-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-3,5-dimethylphenyl]methyl]cyclohexyl]methyl]cyclohexyl]-5-[(E)-prop-1-enyl]pyridine
SMILESC/C=C/c1ccc(C2CCC(CC3CCC(Cc4cc(C)c(C(F)(F)OC5CCC(CC6CCC(Cc7cc(C)c(C)c(C)c7)CC6)CC5)c(C)c4)CC3)CC2)nc1
InChIInChI=1S/C54H75F2NO/c1-7-8-47-21-26-52(57-35-47)50-22-17-45(18-23-50)31-41-9-15-44(16-10-41)34-49-29-38(4)53(39(5)30-49)54(55,56)58-51-24-19-46(20-25-51)32-42-11-13-43(14-12-42)33-48-27-36(2)40(6)37(3)28-48/h7-8,21,26-30,35,41-46,50-51H,9-20,22-25,31-34H2,1-6H3/b8-7+
InChIKeyBUBQUCFEANZZDF-BQYQJAHWSA-N
MW792.20 g/mol
LogP15.43
Rot. Bonds13

About 2-[4-[[4-[[4-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-3,5-dimethylphenyl]methyl]cyclohexyl]methyl]cyclohexyl]-5-[(E)-prop-1-enyl]pyridine

2-[4-[[4-[[4-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-3,5-dimethylphenyl]methyl]cyclohexyl]methyl]cyclohexyl]-5-[(E)-prop-1-enyl]pyridine (PubChem CID 58383725) has the molecular formula C54H75F2NO and a molecular weight of 792.20 g/mol. Its IUPAC name is 2-[4-[[4-[[4-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-3,5-dimethylphenyl]methyl]cyclohexyl]methyl]cyclohexyl]-5-[(E)-prop-1-enyl]pyridine.

Molecular Properties

Compound Name2-[4-[[4-[[4-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-3,5-dimethylphenyl]methyl]cyclohexyl]methyl]cyclohexyl]-5-[(E)-prop-1-enyl]pyridine
PubChem CID58383725
Molecular FormulaC54H75F2NO
Molecular Weight792.20 g/mol
Exact Mass791.58
IUPAC Name2-[4-[[4-[[4-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-3,5-dimethylphenyl]methyl]cyclohexyl]methyl]cyclohexyl]-5-[(E)-prop-1-enyl]pyridine
SMILESC/C=C/c1ccc(C2CCC(CC3CCC(Cc4cc(C)c(C(F)(F)OC5CCC(CC6CCC(Cc7cc(C)c(C)c(C)c7)CC6)CC5)c(C)c4)CC3)CC2)nc1
InChIInChI=1S/C54H75F2NO/c1-7-8-47-21-26-52(57-35-47)50-22-17-45(18-23-50)31-41-9-15-44(16-10-41)34-49-29-38(4)53(39(5)30-49)54(55,56)58-51-24-19-46(20-25-51)32-42-11-13-43(14-12-42)33-48-27-36(2)40(6)37(3)28-48/h7-8,21,26-30,35,41-46,50-51H,9-20,22-25,31-34H2,1-6H3/b8-7+
InChIKeyBUBQUCFEANZZDF-BQYQJAHWSA-N
XLogP15.43
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.20
LogP ≤ 515.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[4-[[4-[[4-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-3,5-dimethylphenyl]methyl]cyclohexyl]methyl]cyclohexyl]-5-[(E)-prop-1-enyl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[4-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-3,5-dimethylphenyl]methyl]cyclohexyl]methyl]cyclohexyl]-5-[(E)-prop-1-enyl]pyridine?
The IUPAC name of 2-[4-[[4-[[4-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-3,5-dimethylphenyl]methyl]cyclohexyl]methyl]cyclohexyl]-5-[(E)-prop-1-enyl]pyridine (CID 58383725) is 2-[4-[[4-[[4-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-3,5-dimethylphenyl]methyl]cyclohexyl]methyl]cyclohexyl]-5-[(E)-prop-1-enyl]pyridine.
What is the SMILES notation for 2-[4-[[4-[[4-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-3,5-dimethylphenyl]methyl]cyclohexyl]methyl]cyclohexyl]-5-[(E)-prop-1-enyl]pyridine?
The canonical SMILES for 2-[4-[[4-[[4-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-3,5-dimethylphenyl]methyl]cyclohexyl]methyl]cyclohexyl]-5-[(E)-prop-1-enyl]pyridine is C/C=C/c1ccc(C2CCC(CC3CCC(Cc4cc(C)c(C(F)(F)OC5CCC(CC6CCC(Cc7cc(C)c(C)c(C)c7)CC6)CC5)c(C)c4)CC3)CC2)nc1.
What is the InChIKey of 2-[4-[[4-[[4-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-3,5-dimethylphenyl]methyl]cyclohexyl]methyl]cyclohexyl]-5-[(E)-prop-1-enyl]pyridine?
The InChIKey is BUBQUCFEANZZDF-BQYQJAHWSA-N. The full InChI is InChI=1S/C54H75F2NO/c1-7-8-47-21-26-52(57-35-47)50-22-17-45(18-23-50)31-41-9-15-44(16-10-41)34-49-29-38(4)53(39(5)30-49)54(55,56)58-51-24-19-46(20-25-51)32-42-11-13-43(14-12-42)33-48-27-36(2)40(6)37(3)28-48/h7-8,21,26-30,35,41-46,50-51H,9-20,22-25,31-34H2,1-6H3/b8-7+.
What are the key properties of 2-[4-[[4-[[4-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-3,5-dimethylphenyl]methyl]cyclohexyl]methyl]cyclohexyl]-5-[(E)-prop-1-enyl]pyridine?
2-[4-[[4-[[4-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-3,5-dimethylphenyl]methyl]cyclohexyl]methyl]cyclohexyl]-5-[(E)-prop-1-enyl]pyridine has a molecular weight of 792.20 g/mol, XLogP of 15.43, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[[4-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-3,5-dimethylphenyl]methyl]cyclohexyl]methyl]cyclohexyl]-5-[(E)-prop-1-enyl]pyridine is sourced from PubChem (CID 58383725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).