2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]methoxy]-1,3,5-trimethylbenzene

C33H46F2O — CID 122659397

IUPAC2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]methoxy]-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(OC(F)(F)C2CCC(CC3CCC(Cc4cc(C)c(C)c(C)c4)CC3)CC2)c(C)c1
InChIInChI=1S/C33H46F2O/c1-21-15-24(4)32(25(5)16-21)36-33(34,35)31-13-11-29(12-14-31)19-27-7-9-28(10-8-27)20-30-17-22(2)26(6)23(3)18-30/h15-18,27-29,31H,7-14,19-20H2,1-6H3
InChIKeyZDDXJZWEQDQYGG-UHFFFAOYSA-N
MW496.73 g/mol
LogP9.75
Rot. Bonds7

About 2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]methoxy]-1,3,5-trimethylbenzene

2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]methoxy]-1,3,5-trimethylbenzene (PubChem CID 122659397) has the molecular formula C33H46F2O and a molecular weight of 496.73 g/mol. Its IUPAC name is 2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]methoxy]-1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]methoxy]-1,3,5-trimethylbenzene
PubChem CID122659397
Molecular FormulaC33H46F2O
Molecular Weight496.73 g/mol
Exact Mass496.35
IUPAC Name2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]methoxy]-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(OC(F)(F)C2CCC(CC3CCC(Cc4cc(C)c(C)c(C)c4)CC3)CC2)c(C)c1
InChIInChI=1S/C33H46F2O/c1-21-15-24(4)32(25(5)16-21)36-33(34,35)31-13-11-29(12-14-31)19-27-7-9-28(10-8-27)20-30-17-22(2)26(6)23(3)18-30/h15-18,27-29,31H,7-14,19-20H2,1-6H3
InChIKeyZDDXJZWEQDQYGG-UHFFFAOYSA-N
XLogP9.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.73
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]methoxy]-1,3,5-trimethylbenzene?
The IUPAC name of 2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]methoxy]-1,3,5-trimethylbenzene (CID 122659397) is 2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]methoxy]-1,3,5-trimethylbenzene.
What is the SMILES notation for 2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]methoxy]-1,3,5-trimethylbenzene?
The canonical SMILES for 2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]methoxy]-1,3,5-trimethylbenzene is Cc1cc(C)c(OC(F)(F)C2CCC(CC3CCC(Cc4cc(C)c(C)c(C)c4)CC3)CC2)c(C)c1.
What is the InChIKey of 2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]methoxy]-1,3,5-trimethylbenzene?
The InChIKey is ZDDXJZWEQDQYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46F2O/c1-21-15-24(4)32(25(5)16-21)36-33(34,35)31-13-11-29(12-14-31)19-27-7-9-28(10-8-27)20-30-17-22(2)26(6)23(3)18-30/h15-18,27-29,31H,7-14,19-20H2,1-6H3.
What are the key properties of 2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]methoxy]-1,3,5-trimethylbenzene?
2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]methoxy]-1,3,5-trimethylbenzene has a molecular weight of 496.73 g/mol, XLogP of 9.75, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]methoxy]-1,3,5-trimethylbenzene is sourced from PubChem (CID 122659397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).