1-[(1S,3S,5S,6R)-2,2-difluoro-5,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene

C42H42F2O5 — CID 126714865

IUPAC1-[(1S,3S,5S,6R)-2,2-difluoro-5,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene
SMILESCOc1ccc(Cc2ccccc2O[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)C[C@@H](COCc3ccccc3)C2(F)F)cc1
InChIInChI=1S/C42H42F2O5/c1-45-37-23-21-31(22-24-37)25-35-19-11-12-20-38(35)49-41-40(48-29-34-17-9-4-10-18-34)39(47-28-33-15-7-3-8-16-33)26-36(42(41,43)44)30-46-27-32-13-5-2-6-14-32/h2-24,36,39-41H,25-30H2,1H3/t36-,39-,40+,41-/m0/s1
InChIKeyKBUMVNDJJZRXPG-GXBKDEQOSA-N
MW664.79 g/mol
LogP9.08
Rot. Bonds15

About 1-[(1S,3S,5S,6R)-2,2-difluoro-5,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene

1-[(1S,3S,5S,6R)-2,2-difluoro-5,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene (PubChem CID 126714865) has the molecular formula C42H42F2O5 and a molecular weight of 664.79 g/mol. Its IUPAC name is 1-[(1S,3S,5S,6R)-2,2-difluoro-5,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene.

Molecular Properties

Compound Name1-[(1S,3S,5S,6R)-2,2-difluoro-5,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene
PubChem CID126714865
Molecular FormulaC42H42F2O5
Molecular Weight664.79 g/mol
Exact Mass664.30
IUPAC Name1-[(1S,3S,5S,6R)-2,2-difluoro-5,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene
SMILESCOc1ccc(Cc2ccccc2O[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)C[C@@H](COCc3ccccc3)C2(F)F)cc1
InChIInChI=1S/C42H42F2O5/c1-45-37-23-21-31(22-24-37)25-35-19-11-12-20-38(35)49-41-40(48-29-34-17-9-4-10-18-34)39(47-28-33-15-7-3-8-16-33)26-36(42(41,43)44)30-46-27-32-13-5-2-6-14-32/h2-24,36,39-41H,25-30H2,1H3/t36-,39-,40+,41-/m0/s1
InChIKeyKBUMVNDJJZRXPG-GXBKDEQOSA-N
XLogP9.08
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.79
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(1S,3S,5S,6R)-2,2-difluoro-5,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S,5S,6R)-2,2-difluoro-5,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene?
The IUPAC name of 1-[(1S,3S,5S,6R)-2,2-difluoro-5,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene (CID 126714865) is 1-[(1S,3S,5S,6R)-2,2-difluoro-5,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene.
What is the SMILES notation for 1-[(1S,3S,5S,6R)-2,2-difluoro-5,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene?
The canonical SMILES for 1-[(1S,3S,5S,6R)-2,2-difluoro-5,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene is COc1ccc(Cc2ccccc2O[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)C[C@@H](COCc3ccccc3)C2(F)F)cc1.
What is the InChIKey of 1-[(1S,3S,5S,6R)-2,2-difluoro-5,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene?
The InChIKey is KBUMVNDJJZRXPG-GXBKDEQOSA-N. The full InChI is InChI=1S/C42H42F2O5/c1-45-37-23-21-31(22-24-37)25-35-19-11-12-20-38(35)49-41-40(48-29-34-17-9-4-10-18-34)39(47-28-33-15-7-3-8-16-33)26-36(42(41,43)44)30-46-27-32-13-5-2-6-14-32/h2-24,36,39-41H,25-30H2,1H3/t36-,39-,40+,41-/m0/s1.
What are the key properties of 1-[(1S,3S,5S,6R)-2,2-difluoro-5,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene?
1-[(1S,3S,5S,6R)-2,2-difluoro-5,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene has a molecular weight of 664.79 g/mol, XLogP of 9.08, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3S,5S,6R)-2,2-difluoro-5,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene is sourced from PubChem (CID 126714865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).