1-methoxy-4-[3,3,5-trimethyl-1-[4-[(1S)-2-methyl-1-phenyl-1-[4-[3,3,5-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohexyl]phenoxy]propan-2-yl]oxyphenyl]cyclohexyl]benzene

C57H72O4 — CID 142994261

IUPAC1-methoxy-4-[3,3,5-trimethyl-1-[4-[(1S)-2-methyl-1-phenyl-1-[4-[3,3,5-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohexyl]phenoxy]propan-2-yl]oxyphenyl]cyclohexyl]benzene
SMILESCOc1ccc(C2(c3ccc(OC(C)(C)[C@@H](Oc4ccc(C5(c6ccc(OC(C)(C)C)cc6)CC(C)CC(C)(C)C5)cc4)c4ccccc4)cc3)CC(C)CC(C)(C)C2)cc1
InChIInChI=1S/C57H72O4/c1-40-34-53(6,7)38-56(36-40,43-18-26-47(58-12)27-19-43)46-24-32-50(33-25-46)61-55(10,11)51(42-16-14-13-15-17-42)59-48-28-20-44(21-29-48)57(37-41(2)35-54(8,9)39-57)45-22-30-49(31-23-45)60-52(3,4)5/h13-33,40-41,51H,34-39H2,1-12H3/t40?,41?,51-,56?,57?/m0/s1
InChIKeyWCUNSBVZXMPGOX-XBCJQXNRSA-N
MW821.20 g/mol
LogP15.11
Rot. Bonds12

About 1-methoxy-4-[3,3,5-trimethyl-1-[4-[(1S)-2-methyl-1-phenyl-1-[4-[3,3,5-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohexyl]phenoxy]propan-2-yl]oxyphenyl]cyclohexyl]benzene

1-methoxy-4-[3,3,5-trimethyl-1-[4-[(1S)-2-methyl-1-phenyl-1-[4-[3,3,5-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohexyl]phenoxy]propan-2-yl]oxyphenyl]cyclohexyl]benzene (PubChem CID 142994261) has the molecular formula C57H72O4 and a molecular weight of 821.20 g/mol. Its IUPAC name is 1-methoxy-4-[3,3,5-trimethyl-1-[4-[(1S)-2-methyl-1-phenyl-1-[4-[3,3,5-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohexyl]phenoxy]propan-2-yl]oxyphenyl]cyclohexyl]benzene.

Molecular Properties

Compound Name1-methoxy-4-[3,3,5-trimethyl-1-[4-[(1S)-2-methyl-1-phenyl-1-[4-[3,3,5-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohexyl]phenoxy]propan-2-yl]oxyphenyl]cyclohexyl]benzene
PubChem CID142994261
Molecular FormulaC57H72O4
Molecular Weight821.20 g/mol
Exact Mass820.54
IUPAC Name1-methoxy-4-[3,3,5-trimethyl-1-[4-[(1S)-2-methyl-1-phenyl-1-[4-[3,3,5-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohexyl]phenoxy]propan-2-yl]oxyphenyl]cyclohexyl]benzene
SMILESCOc1ccc(C2(c3ccc(OC(C)(C)[C@@H](Oc4ccc(C5(c6ccc(OC(C)(C)C)cc6)CC(C)CC(C)(C)C5)cc4)c4ccccc4)cc3)CC(C)CC(C)(C)C2)cc1
InChIInChI=1S/C57H72O4/c1-40-34-53(6,7)38-56(36-40,43-18-26-47(58-12)27-19-43)46-24-32-50(33-25-46)61-55(10,11)51(42-16-14-13-15-17-42)59-48-28-20-44(21-29-48)57(37-41(2)35-54(8,9)39-57)45-22-30-49(31-23-45)60-52(3,4)5/h13-33,40-41,51H,34-39H2,1-12H3/t40?,41?,51-,56?,57?/m0/s1
InChIKeyWCUNSBVZXMPGOX-XBCJQXNRSA-N
XLogP15.11
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.20
LogP ≤ 515.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-methoxy-4-[3,3,5-trimethyl-1-[4-[(1S)-2-methyl-1-phenyl-1-[4-[3,3,5-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohexyl]phenoxy]propan-2-yl]oxyphenyl]cyclohexyl]benzene with MolForge

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Related Compounds

[4-[3,3,5-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohexyl]phenyl] 2,2-dimethylpropanoate
CID 144930959
1-[1-[4-[4-(benzenesulfonyl)phenoxy]phenyl]-3,3,5-trimethylcyclohexyl]-4-methoxybenzene
CID 134524651
benzene;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate;[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] acetate;bis(propan-2-one)
CID 159006703
1,3-bis[2-(4-methoxyphenyl)propan-2-yl]benzene;1,4-bis[2-(4-methoxyphenyl)propan-2-yl]benzene;methane;1-methoxy-4-[1-(4-methoxyphenyl)cyclohexyl]benzene;1-methoxy-4-[1-(4-methoxyphenyl)-1-phenylethyl]benzene;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene;1-methoxy-4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]benzene
CID 161095354
1-tert-butyl-4-[1-(4-tert-butylphenyl)-3,3,5-trimethylcyclohexyl]benzene
CID 140618544
1-methoxy-4-(1,3,3,5-tetramethylcyclohexyl)benzene
CID 20692114
2-O-[4-[1-[4-[4-(4-acetylphenyl)benzoyl]oxyphenyl]-3,3,5-trimethylcyclohexyl]phenyl] 6-O-[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] naphthalene-2,6-dicarboxylate
CID 134554344
benzene;benzylbenzene;1,1'-biphenyl;ethane;methane;2-phenylpropan-2-ylbenzene;(3,3,5-trimethyl-1-phenylcyclohexyl)benzene
CID 157060518
(1R,2S)-1-(4-methoxyphenoxy)-1-phenylpropan-2-ol
CID 135066400
carbonyl dichloride;4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenol;4-[1-(4-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol
CID 170852882
2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol;4-[1-(4-hydroxy-3-propan-2-ylphenyl)-3,3,5-trimethylcyclohexyl]-2-propan-2-ylphenol
CID 87965555
[3-[4-(3-methoxyphenoxy)benzoyl]phenyl]-(4-methylphenyl)methanone;(4-methoxyphenyl)-[4-[4-[3-(4-methylbenzoyl)benzoyl]phenoxy]phenyl]methanone;[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] 4-methoxybenzenesulfinate
CID 159062643

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[3,3,5-trimethyl-1-[4-[(1S)-2-methyl-1-phenyl-1-[4-[3,3,5-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohexyl]phenoxy]propan-2-yl]oxyphenyl]cyclohexyl]benzene?
The IUPAC name of 1-methoxy-4-[3,3,5-trimethyl-1-[4-[(1S)-2-methyl-1-phenyl-1-[4-[3,3,5-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohexyl]phenoxy]propan-2-yl]oxyphenyl]cyclohexyl]benzene (CID 142994261) is 1-methoxy-4-[3,3,5-trimethyl-1-[4-[(1S)-2-methyl-1-phenyl-1-[4-[3,3,5-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohexyl]phenoxy]propan-2-yl]oxyphenyl]cyclohexyl]benzene.
What is the SMILES notation for 1-methoxy-4-[3,3,5-trimethyl-1-[4-[(1S)-2-methyl-1-phenyl-1-[4-[3,3,5-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohexyl]phenoxy]propan-2-yl]oxyphenyl]cyclohexyl]benzene?
The canonical SMILES for 1-methoxy-4-[3,3,5-trimethyl-1-[4-[(1S)-2-methyl-1-phenyl-1-[4-[3,3,5-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohexyl]phenoxy]propan-2-yl]oxyphenyl]cyclohexyl]benzene is COc1ccc(C2(c3ccc(OC(C)(C)[C@@H](Oc4ccc(C5(c6ccc(OC(C)(C)C)cc6)CC(C)CC(C)(C)C5)cc4)c4ccccc4)cc3)CC(C)CC(C)(C)C2)cc1.
What is the InChIKey of 1-methoxy-4-[3,3,5-trimethyl-1-[4-[(1S)-2-methyl-1-phenyl-1-[4-[3,3,5-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohexyl]phenoxy]propan-2-yl]oxyphenyl]cyclohexyl]benzene?
The InChIKey is WCUNSBVZXMPGOX-XBCJQXNRSA-N. The full InChI is InChI=1S/C57H72O4/c1-40-34-53(6,7)38-56(36-40,43-18-26-47(58-12)27-19-43)46-24-32-50(33-25-46)61-55(10,11)51(42-16-14-13-15-17-42)59-48-28-20-44(21-29-48)57(37-41(2)35-54(8,9)39-57)45-22-30-49(31-23-45)60-52(3,4)5/h13-33,40-41,51H,34-39H2,1-12H3/t40?,41?,51-,56?,57?/m0/s1.
What are the key properties of 1-methoxy-4-[3,3,5-trimethyl-1-[4-[(1S)-2-methyl-1-phenyl-1-[4-[3,3,5-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohexyl]phenoxy]propan-2-yl]oxyphenyl]cyclohexyl]benzene?
1-methoxy-4-[3,3,5-trimethyl-1-[4-[(1S)-2-methyl-1-phenyl-1-[4-[3,3,5-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohexyl]phenoxy]propan-2-yl]oxyphenyl]cyclohexyl]benzene has a molecular weight of 821.20 g/mol, XLogP of 15.11, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[3,3,5-trimethyl-1-[4-[(1S)-2-methyl-1-phenyl-1-[4-[3,3,5-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohexyl]phenoxy]propan-2-yl]oxyphenyl]cyclohexyl]benzene is sourced from PubChem (CID 142994261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).