tert-butyl [4-[6-[4-(1-cyclohexyloxyethoxy)phenyl]-2-(4-hydroxyphenyl)octan-4-yl]phenyl] carbonate

C39H52O6 — CID 54370516

IUPACtert-butyl [4-[6-[4-(1-cyclohexyloxyethoxy)phenyl]-2-(4-hydroxyphenyl)octan-4-yl]phenyl] carbonate
SMILESCCC(CC(CC(C)c1ccc(O)cc1)c1ccc(OC(=O)OC(C)(C)C)cc1)c1ccc(OC(C)OC2CCCCC2)cc1
InChIInChI=1S/C39H52O6/c1-7-29(31-15-21-36(22-16-31)43-28(3)42-35-11-9-8-10-12-35)26-33(25-27(2)30-13-19-34(40)20-14-30)32-17-23-37(24-18-32)44-38(41)45-39(4,5)6/h13-24,27-29,33,35,40H,7-12,25-26H2,1-6H3
InChIKeyUSWANUSLDZHTHF-UHFFFAOYSA-N
MW616.84 g/mol
LogP10.64
Rot. Bonds13

About tert-butyl [4-[6-[4-(1-cyclohexyloxyethoxy)phenyl]-2-(4-hydroxyphenyl)octan-4-yl]phenyl] carbonate

tert-butyl [4-[6-[4-(1-cyclohexyloxyethoxy)phenyl]-2-(4-hydroxyphenyl)octan-4-yl]phenyl] carbonate (PubChem CID 54370516) has the molecular formula C39H52O6 and a molecular weight of 616.84 g/mol. Its IUPAC name is tert-butyl [4-[6-[4-(1-cyclohexyloxyethoxy)phenyl]-2-(4-hydroxyphenyl)octan-4-yl]phenyl] carbonate.

Molecular Properties

Compound Nametert-butyl [4-[6-[4-(1-cyclohexyloxyethoxy)phenyl]-2-(4-hydroxyphenyl)octan-4-yl]phenyl] carbonate
PubChem CID54370516
Molecular FormulaC39H52O6
Molecular Weight616.84 g/mol
Exact Mass616.38
IUPAC Nametert-butyl [4-[6-[4-(1-cyclohexyloxyethoxy)phenyl]-2-(4-hydroxyphenyl)octan-4-yl]phenyl] carbonate
SMILESCCC(CC(CC(C)c1ccc(O)cc1)c1ccc(OC(=O)OC(C)(C)C)cc1)c1ccc(OC(C)OC2CCCCC2)cc1
InChIInChI=1S/C39H52O6/c1-7-29(31-15-21-36(22-16-31)43-28(3)42-35-11-9-8-10-12-35)26-33(25-27(2)30-13-19-34(40)20-14-30)32-17-23-37(24-18-32)44-38(41)45-39(4,5)6/h13-24,27-29,33,35,40H,7-12,25-26H2,1-6H3
InChIKeyUSWANUSLDZHTHF-UHFFFAOYSA-N
XLogP10.64
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.84
LogP ≤ 510.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl [4-[6-[4-(1-cyclohexyloxyethoxy)phenyl]-2-(4-hydroxyphenyl)octan-4-yl]phenyl] carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl [4-[5-[4-(1-ethoxyethoxy)phenyl]-9-(4-ethylphenyl)-7,11-bis(4-hydroxyphenyl)dodecan-3-yl]phenyl] carbonate
CID 22088342
tert-butyl [4-[1-ethyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butyl]phenyl] carbonate
CID 18730244
tert-butyl 6-(4-tert-butylphenyl)-2-[4-[4-(1-cyclohexyloxyethoxy)phenyl]pentyl]octanoate
CID 129292491
4-[4-(4-tert-butylphenyl)-8-[4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-6-(4-propan-2-yloxyphenyl)decan-2-yl]phenol
CID 20758424
tert-butyl 2-ethyl-8-(4-hydroxyphenyl)-6-[4-[1-[[4-[1-[4-[2-(4-hydroxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyldecan-4-yl]phenoxy]ethoxymethyl]cyclohexyl]methoxy]ethoxy]phenyl]-4-phenylnonanoate
CID 59872852
[4-[2-(4-hydroxyphenyl)-6-phenyloctan-4-yl]phenyl] 2,2-dimethylpropanoate
CID 54232468
tert-butyl 4-[6-(4-hydroxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-4-yl]benzoate
CID 54252059
2-[1-[4-[7-(4-acetyloxyphenyl)-5-(4-hydroxyphenyl)octan-3-yl]phenoxy]ethoxy]ethyl 4-tert-butylcyclohexane-1-carboxylate
CID 18724486
tert-butyl 6-[4-(1-butoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)heptanoate
CID 156673787
4-[4-[4-(1-ethoxyethoxy)phenyl]hexan-2-yl]phenol
CID 23556512
tert-butyl 4-[6-(4-hydroxyphenyl)-2-[4-(methoxymethoxy)phenyl]octan-4-yl]benzoate
CID 54252058
tert-butyl [4-[1-[2-hydroxy-5-[1-[2-hydroxy-5-[1-[2-hydroxy-5-[7-[4-hydroxy-3-[1-[4-hydroxy-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]phenyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]octan-3-yl]phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]phenyl] carbonate
CID 59167646

Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-[6-[4-(1-cyclohexyloxyethoxy)phenyl]-2-(4-hydroxyphenyl)octan-4-yl]phenyl] carbonate?
The IUPAC name of tert-butyl [4-[6-[4-(1-cyclohexyloxyethoxy)phenyl]-2-(4-hydroxyphenyl)octan-4-yl]phenyl] carbonate (CID 54370516) is tert-butyl [4-[6-[4-(1-cyclohexyloxyethoxy)phenyl]-2-(4-hydroxyphenyl)octan-4-yl]phenyl] carbonate.
What is the SMILES notation for tert-butyl [4-[6-[4-(1-cyclohexyloxyethoxy)phenyl]-2-(4-hydroxyphenyl)octan-4-yl]phenyl] carbonate?
The canonical SMILES for tert-butyl [4-[6-[4-(1-cyclohexyloxyethoxy)phenyl]-2-(4-hydroxyphenyl)octan-4-yl]phenyl] carbonate is CCC(CC(CC(C)c1ccc(O)cc1)c1ccc(OC(=O)OC(C)(C)C)cc1)c1ccc(OC(C)OC2CCCCC2)cc1.
What is the InChIKey of tert-butyl [4-[6-[4-(1-cyclohexyloxyethoxy)phenyl]-2-(4-hydroxyphenyl)octan-4-yl]phenyl] carbonate?
The InChIKey is USWANUSLDZHTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52O6/c1-7-29(31-15-21-36(22-16-31)43-28(3)42-35-11-9-8-10-12-35)26-33(25-27(2)30-13-19-34(40)20-14-30)32-17-23-37(24-18-32)44-38(41)45-39(4,5)6/h13-24,27-29,33,35,40H,7-12,25-26H2,1-6H3.
What are the key properties of tert-butyl [4-[6-[4-(1-cyclohexyloxyethoxy)phenyl]-2-(4-hydroxyphenyl)octan-4-yl]phenyl] carbonate?
tert-butyl [4-[6-[4-(1-cyclohexyloxyethoxy)phenyl]-2-(4-hydroxyphenyl)octan-4-yl]phenyl] carbonate has a molecular weight of 616.84 g/mol, XLogP of 10.64, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [4-[6-[4-(1-cyclohexyloxyethoxy)phenyl]-2-(4-hydroxyphenyl)octan-4-yl]phenyl] carbonate is sourced from PubChem (CID 54370516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).