4-[4-(4-tert-butylphenyl)-8-[4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-6-(4-propan-2-yloxyphenyl)decan-2-yl]phenol

C51H70O4 — CID 20758424

IUPAC4-[4-(4-tert-butylphenyl)-8-[4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-6-(4-propan-2-yloxyphenyl)decan-2-yl]phenol
SMILESCCC(CC(CC(CC(C)c1ccc(O)cc1)c1ccc(C(C)(C)C)cc1)c1ccc(OC(C)C)cc1)c1ccc(OC(C)OCCC2CCCCC2)cc1
InChIInChI=1S/C51H70O4/c1-9-40(42-19-29-50(30-20-42)55-38(5)53-32-31-39-13-11-10-12-14-39)34-46(44-21-27-49(28-22-44)54-36(2)3)35-45(33-37(4)41-17-25-48(52)26-18-41)43-15-23-47(24-16-43)51(6,7)8/h15-30,36-40,45-46,52H,9-14,31-35H2,1-8H3
InChIKeyDRHUNKCXAUQGPT-UHFFFAOYSA-N
MW747.12 g/mol
LogP14.22
Rot. Bonds19

About 4-[4-(4-tert-butylphenyl)-8-[4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-6-(4-propan-2-yloxyphenyl)decan-2-yl]phenol

4-[4-(4-tert-butylphenyl)-8-[4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-6-(4-propan-2-yloxyphenyl)decan-2-yl]phenol (PubChem CID 20758424) has the molecular formula C51H70O4 and a molecular weight of 747.12 g/mol. Its IUPAC name is 4-[4-(4-tert-butylphenyl)-8-[4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-6-(4-propan-2-yloxyphenyl)decan-2-yl]phenol.

Molecular Properties

Compound Name4-[4-(4-tert-butylphenyl)-8-[4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-6-(4-propan-2-yloxyphenyl)decan-2-yl]phenol
PubChem CID20758424
Molecular FormulaC51H70O4
Molecular Weight747.12 g/mol
Exact Mass746.53
IUPAC Name4-[4-(4-tert-butylphenyl)-8-[4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-6-(4-propan-2-yloxyphenyl)decan-2-yl]phenol
SMILESCCC(CC(CC(CC(C)c1ccc(O)cc1)c1ccc(C(C)(C)C)cc1)c1ccc(OC(C)C)cc1)c1ccc(OC(C)OCCC2CCCCC2)cc1
InChIInChI=1S/C51H70O4/c1-9-40(42-19-29-50(30-20-42)55-38(5)53-32-31-39-13-11-10-12-14-39)34-46(44-21-27-49(28-22-44)54-36(2)3)35-45(33-37(4)41-17-25-48(52)26-18-41)43-15-23-47(24-16-43)51(6,7)8/h15-30,36-40,45-46,52H,9-14,31-35H2,1-8H3
InChIKeyDRHUNKCXAUQGPT-UHFFFAOYSA-N
XLogP14.22
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.12
LogP ≤ 514.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-butan-2-yl]-4-[1-(2-cyclohexylethoxy)ethoxy]benzene
CID 89233855
4-[4-[4-(1-hydroxyethoxy)phenyl]-6-[4-(1-propoxyethoxy)phenyl]octan-2-yl]phenol
CID 54358686
2-[1-[4-[5-(4-propan-2-yloxyphenyl)hexan-3-yl]phenoxy]ethoxy]ethanol
CID 145290862
4-[4-[4-(1-ethoxyethoxy)phenyl]hexan-2-yl]phenol
CID 23556512
2-[1-[4-[7-(4-acetyloxyphenyl)-5-(4-hydroxyphenyl)octan-3-yl]phenoxy]ethoxy]ethyl 4-tert-butylcyclohexane-1-carboxylate
CID 18724486
tert-butyl [4-[6-[4-(1-cyclohexyloxyethoxy)phenyl]-2-(4-hydroxyphenyl)octan-4-yl]phenyl] carbonate
CID 54370516
1-[1-(2-cyclohexylethoxy)ethoxy]-4-(3,3-dimethylbutan-2-yl)benzene
CID 123347568
1-[1-(2-cyclohexylethoxy)-2-methylpropoxy]-4-(5-methylhexan-3-yl)benzene
CID 144963476
4-[4-[4-(1-methoxyethoxy)phenyl]-6-[4-[1-(trimethylsilylmethoxy)ethoxy]phenyl]octan-2-yl]phenol
CID 59058324
2-[1-[4-[7-(4-acetyloxyphenyl)-5-(4-hydroxyphenyl)octan-3-yl]phenoxy]ethoxy]ethyl 4-butylcyclohexane-1-carboxylate;4-butan-2-ylphenol;4-[2-(4-tert-butylphenyl)-6-[4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]octan-4-yl]phenol;4-[2-(4-tert-butylphenyl)-6-[4-[1-(2-cyclohexylsulfanylethoxy)ethoxy]phenyl]octan-4-yl]phenol;2-[1-[4-[7-(4-tert-butylphenyl)-5-(4-hydroxyphenyl)octan-3-yl]phenoxy]ethoxy]ethyl 4-butylcyclohexane-1-carboxylate;2-[1-[4-[7-(4-tert-butylphenyl)-5-(4-hydroxyphenyl)octan-3-yl]phenoxy]ethoxy]ethyl 4-tert-butylcyclohexane-1-carboxylate;2-[1-[4-[7-(4-tert-butylphenyl)-5-(4-hydroxyphenyl)octan-3-yl]phenoxy]ethoxy]ethyl thiophene-2-carboxylate;3-methylpentan-2-one
CID 160970932
4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-(2-cyclohexylethoxy)methyl]adamantane
CID 159180214
4-[5-(4-methoxyphenyl)hexan-3-yl]phenol
CID 20681979

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-tert-butylphenyl)-8-[4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-6-(4-propan-2-yloxyphenyl)decan-2-yl]phenol?
The IUPAC name of 4-[4-(4-tert-butylphenyl)-8-[4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-6-(4-propan-2-yloxyphenyl)decan-2-yl]phenol (CID 20758424) is 4-[4-(4-tert-butylphenyl)-8-[4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-6-(4-propan-2-yloxyphenyl)decan-2-yl]phenol.
What is the SMILES notation for 4-[4-(4-tert-butylphenyl)-8-[4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-6-(4-propan-2-yloxyphenyl)decan-2-yl]phenol?
The canonical SMILES for 4-[4-(4-tert-butylphenyl)-8-[4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-6-(4-propan-2-yloxyphenyl)decan-2-yl]phenol is CCC(CC(CC(CC(C)c1ccc(O)cc1)c1ccc(C(C)(C)C)cc1)c1ccc(OC(C)C)cc1)c1ccc(OC(C)OCCC2CCCCC2)cc1.
What is the InChIKey of 4-[4-(4-tert-butylphenyl)-8-[4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-6-(4-propan-2-yloxyphenyl)decan-2-yl]phenol?
The InChIKey is DRHUNKCXAUQGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H70O4/c1-9-40(42-19-29-50(30-20-42)55-38(5)53-32-31-39-13-11-10-12-14-39)34-46(44-21-27-49(28-22-44)54-36(2)3)35-45(33-37(4)41-17-25-48(52)26-18-41)43-15-23-47(24-16-43)51(6,7)8/h15-30,36-40,45-46,52H,9-14,31-35H2,1-8H3.
What are the key properties of 4-[4-(4-tert-butylphenyl)-8-[4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-6-(4-propan-2-yloxyphenyl)decan-2-yl]phenol?
4-[4-(4-tert-butylphenyl)-8-[4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-6-(4-propan-2-yloxyphenyl)decan-2-yl]phenol has a molecular weight of 747.12 g/mol, XLogP of 14.22, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-tert-butylphenyl)-8-[4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-6-(4-propan-2-yloxyphenyl)decan-2-yl]phenol is sourced from PubChem (CID 20758424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).