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

C49H48F2O6 — CID 78135879

IUPAC1-[2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene
SMILESCOc1ccc(Cc2ccccc2OC2C(OCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C(COCc3ccccc3)C2(F)F)cc1
InChIInChI=1S/C49H48F2O6/c1-52-42-28-26-36(27-29-42)30-41-24-14-15-25-44(41)57-48-47(56-34-40-22-12-5-13-23-40)46(55-33-39-20-10-4-11-21-39)45(54-32-38-18-8-3-9-19-38)43(49(48,50)51)35-53-31-37-16-6-2-7-17-37/h2-29,43,45-48H,30-35H2,1H3
InChIKeyNZEAYJZKRYSZSN-UHFFFAOYSA-N
MW770.91 g/mol
LogP10.27
Rot. Bonds18

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

1-[2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene (PubChem CID 78135879) has the molecular formula C49H48F2O6 and a molecular weight of 770.91 g/mol. Its IUPAC name is 1-[2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene.

Molecular Properties

Compound Name1-[2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene
PubChem CID78135879
Molecular FormulaC49H48F2O6
Molecular Weight770.91 g/mol
Exact Mass770.34
IUPAC Name1-[2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene
SMILESCOc1ccc(Cc2ccccc2OC2C(OCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C(COCc3ccccc3)C2(F)F)cc1
InChIInChI=1S/C49H48F2O6/c1-52-42-28-26-36(27-29-42)30-41-24-14-15-25-44(41)57-48-47(56-34-40-22-12-5-13-23-40)46(55-33-39-20-10-4-11-21-39)45(54-32-38-18-8-3-9-19-38)43(49(48,50)51)35-53-31-37-16-6-2-7-17-37/h2-29,43,45-48H,30-35H2,1H3
InChIKeyNZEAYJZKRYSZSN-UHFFFAOYSA-N
XLogP10.27
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.91
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol
CID 10133993
(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]methyl]phenoxy]cyclohexane-1,2,3-triol
CID 11517178
(1R,2S,3R,4R,6R)-4-(2-benzylphenoxy)-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 11530288
(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-propylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol
CID 11531141
(1R,2S,3R,4R,6R)-4-[2-[(4-ethoxyphenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 11560149
(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-hydroxyphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol
CID 11631863
(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-methylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol
CID 11639042
(1R,2S,3R,4R,6R)-4-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 11675148
(1R,2S,3R,4R,6R)-4-[2-[(4-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 11682042
(2S,3R,4R,5S)-2,5-bis[4-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-methoxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolane
CID 117855105
(6S,6aR,7S,12aR)-1,3,4,8,10,11-Hexamethoxy-6-phenyl-7-[(1E)-2-phenylethenyl]-6a,12a-dihydro-6H,7H-[1]benzopyrano[4,3-b][1]benzopyran
CID 23583983
Marchantin A Trimethyl Ether
CID 10457959

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene?
The IUPAC name of 1-[2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene (CID 78135879) is 1-[2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene.
What is the SMILES notation for 1-[2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene?
The canonical SMILES for 1-[2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene is COc1ccc(Cc2ccccc2OC2C(OCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C(COCc3ccccc3)C2(F)F)cc1.
What is the InChIKey of 1-[2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene?
The InChIKey is NZEAYJZKRYSZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H48F2O6/c1-52-42-28-26-36(27-29-42)30-41-24-14-15-25-44(41)57-48-47(56-34-40-22-12-5-13-23-40)46(55-33-39-20-10-4-11-21-39)45(54-32-38-18-8-3-9-19-38)43(49(48,50)51)35-53-31-37-16-6-2-7-17-37/h2-29,43,45-48H,30-35H2,1H3.
What are the key properties of 1-[2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene?
1-[2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene has a molecular weight of 770.91 g/mol, XLogP of 10.27, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene is sourced from PubChem (CID 78135879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).