1-[(1R,5S,6R)-2,2-difluoro-5,6-bis(phenylmethoxy)cyclohexyl]oxy-4-phenylmethoxybenzene

C33H32F2O4 — CID 134300020

IUPAC1-[(1R,5S,6R)-2,2-difluoro-5,6-bis(phenylmethoxy)cyclohexyl]oxy-4-phenylmethoxybenzene
SMILESFC1(F)CCC(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1Oc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C33H32F2O4/c34-33(35)21-20-30(37-23-26-12-6-2-7-13-26)31(38-24-27-14-8-3-9-15-27)32(33)39-29-18-16-28(17-19-29)36-22-25-10-4-1-5-11-25/h1-19,30-32H,20-24H2/t30?,31-,32-/m1/s1
InChIKeyUQWRTVYUAYEUGF-YPHBKRNWSA-N
MW530.61 g/mol
LogP7.61
Rot. Bonds11

About 1-[(1R,5S,6R)-2,2-difluoro-5,6-bis(phenylmethoxy)cyclohexyl]oxy-4-phenylmethoxybenzene

1-[(1R,5S,6R)-2,2-difluoro-5,6-bis(phenylmethoxy)cyclohexyl]oxy-4-phenylmethoxybenzene (PubChem CID 134300020) has the molecular formula C33H32F2O4 and a molecular weight of 530.61 g/mol. Its IUPAC name is 1-[(1R,5S,6R)-2,2-difluoro-5,6-bis(phenylmethoxy)cyclohexyl]oxy-4-phenylmethoxybenzene.

Molecular Properties

Compound Name1-[(1R,5S,6R)-2,2-difluoro-5,6-bis(phenylmethoxy)cyclohexyl]oxy-4-phenylmethoxybenzene
PubChem CID134300020
Molecular FormulaC33H32F2O4
Molecular Weight530.61 g/mol
Exact Mass530.23
IUPAC Name1-[(1R,5S,6R)-2,2-difluoro-5,6-bis(phenylmethoxy)cyclohexyl]oxy-4-phenylmethoxybenzene
SMILESFC1(F)CCC(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1Oc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C33H32F2O4/c34-33(35)21-20-30(37-23-26-12-6-2-7-13-26)31(38-24-27-14-8-3-9-15-27)32(33)39-29-18-16-28(17-19-29)36-22-25-10-4-1-5-11-25/h1-19,30-32H,20-24H2/t30?,31-,32-/m1/s1
InChIKeyUQWRTVYUAYEUGF-YPHBKRNWSA-N
XLogP7.61
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.61
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,2-difluoro-6-phenylmethoxycyclohexyl)oxyphenol
CID 134300002
1-(3-bromocyclobutyl)oxy-4-phenylmethoxybenzene
CID 66346512
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(2-phenylmethoxycyclopentyl)oxymethylbenzene
CID 14085268
N-methyl-2-(4-phenylmethoxyphenoxy)cyclopentan-1-amine;hydrochloride
CID 18969696
(2-methylcyclobutyl)oxymethylbenzene
CID 163589446
1-(4-phenylmethoxyphenyl)cyclopropan-1-ol
CID 130577384
N-[4-(4-phenylmethoxyanilino)phenyl]cyclopropanecarboxamide
CID 112988911
1-(2-cyclopentyloxyethoxy)-4-phenylmethoxybenzene
CID 13187522
cyclopropyl-(4-phenylmethoxyphenyl)methanone
CID 6482534
(3R,4S,5S)-2-methyl-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 122386595
3-(4-phenylmethoxyphenoxy)pyrrolidine;hydrochloride
CID 18357130

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S,6R)-2,2-difluoro-5,6-bis(phenylmethoxy)cyclohexyl]oxy-4-phenylmethoxybenzene?
The IUPAC name of 1-[(1R,5S,6R)-2,2-difluoro-5,6-bis(phenylmethoxy)cyclohexyl]oxy-4-phenylmethoxybenzene (CID 134300020) is 1-[(1R,5S,6R)-2,2-difluoro-5,6-bis(phenylmethoxy)cyclohexyl]oxy-4-phenylmethoxybenzene.
What is the SMILES notation for 1-[(1R,5S,6R)-2,2-difluoro-5,6-bis(phenylmethoxy)cyclohexyl]oxy-4-phenylmethoxybenzene?
The canonical SMILES for 1-[(1R,5S,6R)-2,2-difluoro-5,6-bis(phenylmethoxy)cyclohexyl]oxy-4-phenylmethoxybenzene is FC1(F)CCC(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1Oc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-[(1R,5S,6R)-2,2-difluoro-5,6-bis(phenylmethoxy)cyclohexyl]oxy-4-phenylmethoxybenzene?
The InChIKey is UQWRTVYUAYEUGF-YPHBKRNWSA-N. The full InChI is InChI=1S/C33H32F2O4/c34-33(35)21-20-30(37-23-26-12-6-2-7-13-26)31(38-24-27-14-8-3-9-15-27)32(33)39-29-18-16-28(17-19-29)36-22-25-10-4-1-5-11-25/h1-19,30-32H,20-24H2/t30?,31-,32-/m1/s1.
What are the key properties of 1-[(1R,5S,6R)-2,2-difluoro-5,6-bis(phenylmethoxy)cyclohexyl]oxy-4-phenylmethoxybenzene?
1-[(1R,5S,6R)-2,2-difluoro-5,6-bis(phenylmethoxy)cyclohexyl]oxy-4-phenylmethoxybenzene has a molecular weight of 530.61 g/mol, XLogP of 7.61, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S,6R)-2,2-difluoro-5,6-bis(phenylmethoxy)cyclohexyl]oxy-4-phenylmethoxybenzene is sourced from PubChem (CID 134300020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).