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

C35H36F2O4 — CID 126714959

IUPAC1-[(1S,3S,5S)-2,2-difluoro-5-phenylmethoxy-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene
SMILESCOc1ccc(Cc2ccccc2O[C@H]2C[C@@H](OCc3ccccc3)C[C@@H](COCc3ccccc3)C2(F)F)cc1
InChIInChI=1S/C35H36F2O4/c1-38-31-18-16-26(17-19-31)20-29-14-8-9-15-33(29)41-34-22-32(40-24-28-12-6-3-7-13-28)21-30(35(34,36)37)25-39-23-27-10-4-2-5-11-27/h2-19,30,32,34H,20-25H2,1H3/t30-,32-,34-/m0/s1
InChIKeyNOYANUCJHRTMEW-AUNWAZDDSA-N
MW558.67 g/mol
LogP7.88
Rot. Bonds12

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

1-[(1S,3S,5S)-2,2-difluoro-5-phenylmethoxy-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene (PubChem CID 126714959) has the molecular formula C35H36F2O4 and a molecular weight of 558.67 g/mol. Its IUPAC name is 1-[(1S,3S,5S)-2,2-difluoro-5-phenylmethoxy-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene.

Molecular Properties

Compound Name1-[(1S,3S,5S)-2,2-difluoro-5-phenylmethoxy-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene
PubChem CID126714959
Molecular FormulaC35H36F2O4
Molecular Weight558.67 g/mol
Exact Mass558.26
IUPAC Name1-[(1S,3S,5S)-2,2-difluoro-5-phenylmethoxy-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene
SMILESCOc1ccc(Cc2ccccc2O[C@H]2C[C@@H](OCc3ccccc3)C[C@@H](COCc3ccccc3)C2(F)F)cc1
InChIInChI=1S/C35H36F2O4/c1-38-31-18-16-26(17-19-31)20-29-14-8-9-15-33(29)41-34-22-32(40-24-28-12-6-3-7-13-28)21-30(35(34,36)37)25-39-23-27-10-4-2-5-11-27/h2-19,30,32,34H,20-25H2,1H3/t30-,32-,34-/m0/s1
InChIKeyNOYANUCJHRTMEW-AUNWAZDDSA-N
XLogP7.88
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.67
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
(1R,3R,5S)-2-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)cyclohexan-1-ol
CID 146033980
[2-[(4-methoxyphenyl)methyl]phenyl]-[(2R,3R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanone
CID 163468376
(2S,3R,4S,5S,6R)-2-fluoro-4-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10951949
1-methoxy-4-[[(4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)cyclopenten-1-yl]methoxymethyl]benzene
CID 59434259
(1R,2R,4R)-1-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]-2-(phenylmethoxymethyl)cyclopentan-1-ol
CID 15868442
[(1S,5S)-3-(difluoromethylidene)-2,2-difluoro-5-phenylmethoxycyclohexyl]methoxymethylbenzene
CID 143047032
(2S,3S,4R,5R,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 59899439
(2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-2-methylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10864943
3-[(4-methoxyphenyl)methoxy]cyclobutane-1-carbaldehyde
CID 118050407
(2S,3R,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171125035
(1S,2S,3R,5R)-3-[(4-methoxyphenyl)methoxy]-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane
CID 88524591

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S,5S)-2,2-difluoro-5-phenylmethoxy-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene?
The IUPAC name of 1-[(1S,3S,5S)-2,2-difluoro-5-phenylmethoxy-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene (CID 126714959) is 1-[(1S,3S,5S)-2,2-difluoro-5-phenylmethoxy-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene.
What is the SMILES notation for 1-[(1S,3S,5S)-2,2-difluoro-5-phenylmethoxy-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene?
The canonical SMILES for 1-[(1S,3S,5S)-2,2-difluoro-5-phenylmethoxy-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene is COc1ccc(Cc2ccccc2O[C@H]2C[C@@H](OCc3ccccc3)C[C@@H](COCc3ccccc3)C2(F)F)cc1.
What is the InChIKey of 1-[(1S,3S,5S)-2,2-difluoro-5-phenylmethoxy-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene?
The InChIKey is NOYANUCJHRTMEW-AUNWAZDDSA-N. The full InChI is InChI=1S/C35H36F2O4/c1-38-31-18-16-26(17-19-31)20-29-14-8-9-15-33(29)41-34-22-32(40-24-28-12-6-3-7-13-28)21-30(35(34,36)37)25-39-23-27-10-4-2-5-11-27/h2-19,30,32,34H,20-25H2,1H3/t30-,32-,34-/m0/s1.
What are the key properties of 1-[(1S,3S,5S)-2,2-difluoro-5-phenylmethoxy-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene?
1-[(1S,3S,5S)-2,2-difluoro-5-phenylmethoxy-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene has a molecular weight of 558.67 g/mol, XLogP of 7.88, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3S,5S)-2,2-difluoro-5-phenylmethoxy-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene is sourced from PubChem (CID 126714959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).