3-[4-[1-[4-(3-hydroxy-2-methylpropoxy)-3,5-dinaphthalen-2-ylphenyl]-1-phenylethyl]-2,6-dinaphthalen-2-ylphenoxy]-2-methylpropan-1-ol

C68H58O4 — CID 176584480

IUPAC3-[4-[1-[4-(3-hydroxy-2-methylpropoxy)-3,5-dinaphthalen-2-ylphenyl]-1-phenylethyl]-2,6-dinaphthalen-2-ylphenoxy]-2-methylpropan-1-ol
SMILESCC(CO)COc1c(-c2ccc3ccccc3c2)cc(C(C)(c2ccccc2)c2cc(-c3ccc4ccccc4c3)c(OCC(C)CO)c(-c3ccc4ccccc4c3)c2)cc1-c1ccc2ccccc2c1
InChIInChI=1S/C68H58O4/c1-45(41-69)43-71-66-62(55-29-25-47-15-7-11-19-51(47)33-55)37-60(38-63(66)56-30-26-48-16-8-12-20-52(48)34-56)68(3,59-23-5-4-6-24-59)61-39-64(57-31-27-49-17-9-13-21-53(49)35-57)67(72-44-46(2)42-70)65(40-61)58-32-28-50-18-10-14-22-54(50)36-58/h4-40,45-46,69-70H,41-44H2,1-3H3
InChIKeyJAEVUHMCZKVHBK-UHFFFAOYSA-N
MW939.21 g/mol
LogP16.34
Rot. Bonds15

About 3-[4-[1-[4-(3-hydroxy-2-methylpropoxy)-3,5-dinaphthalen-2-ylphenyl]-1-phenylethyl]-2,6-dinaphthalen-2-ylphenoxy]-2-methylpropan-1-ol

3-[4-[1-[4-(3-hydroxy-2-methylpropoxy)-3,5-dinaphthalen-2-ylphenyl]-1-phenylethyl]-2,6-dinaphthalen-2-ylphenoxy]-2-methylpropan-1-ol (PubChem CID 176584480) has the molecular formula C68H58O4 and a molecular weight of 939.21 g/mol. Its IUPAC name is 3-[4-[1-[4-(3-hydroxy-2-methylpropoxy)-3,5-dinaphthalen-2-ylphenyl]-1-phenylethyl]-2,6-dinaphthalen-2-ylphenoxy]-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[4-[1-[4-(3-hydroxy-2-methylpropoxy)-3,5-dinaphthalen-2-ylphenyl]-1-phenylethyl]-2,6-dinaphthalen-2-ylphenoxy]-2-methylpropan-1-ol
PubChem CID176584480
Molecular FormulaC68H58O4
Molecular Weight939.21 g/mol
Exact Mass938.43
IUPAC Name3-[4-[1-[4-(3-hydroxy-2-methylpropoxy)-3,5-dinaphthalen-2-ylphenyl]-1-phenylethyl]-2,6-dinaphthalen-2-ylphenoxy]-2-methylpropan-1-ol
SMILESCC(CO)COc1c(-c2ccc3ccccc3c2)cc(C(C)(c2ccccc2)c2cc(-c3ccc4ccccc4c3)c(OCC(C)CO)c(-c3ccc4ccccc4c3)c2)cc1-c1ccc2ccccc2c1
InChIInChI=1S/C68H58O4/c1-45(41-69)43-71-66-62(55-29-25-47-15-7-11-19-51(47)33-55)37-60(38-63(66)56-30-26-48-16-8-12-20-52(48)34-56)68(3,59-23-5-4-6-24-59)61-39-64(57-31-27-49-17-9-13-21-53(49)35-57)67(72-44-46(2)42-70)65(40-61)58-32-28-50-18-10-14-22-54(50)36-58/h4-40,45-46,69-70H,41-44H2,1-3H3
InChIKeyJAEVUHMCZKVHBK-UHFFFAOYSA-N
XLogP16.34
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.21
LogP ≤ 516.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 3-[4-[1-[4-(3-hydroxy-2-methylpropoxy)-3,5-dinaphthalen-2-ylphenyl]-1-phenylethyl]-2,6-dinaphthalen-2-ylphenoxy]-2-methylpropan-1-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[4-(3-hydroxy-2-methylpropoxy)-3,5-dinaphthalen-2-ylphenyl]-1-phenylethyl]-2,6-dinaphthalen-2-ylphenoxy]-2-methylpropan-1-ol?
The IUPAC name of 3-[4-[1-[4-(3-hydroxy-2-methylpropoxy)-3,5-dinaphthalen-2-ylphenyl]-1-phenylethyl]-2,6-dinaphthalen-2-ylphenoxy]-2-methylpropan-1-ol (CID 176584480) is 3-[4-[1-[4-(3-hydroxy-2-methylpropoxy)-3,5-dinaphthalen-2-ylphenyl]-1-phenylethyl]-2,6-dinaphthalen-2-ylphenoxy]-2-methylpropan-1-ol.
What is the SMILES notation for 3-[4-[1-[4-(3-hydroxy-2-methylpropoxy)-3,5-dinaphthalen-2-ylphenyl]-1-phenylethyl]-2,6-dinaphthalen-2-ylphenoxy]-2-methylpropan-1-ol?
The canonical SMILES for 3-[4-[1-[4-(3-hydroxy-2-methylpropoxy)-3,5-dinaphthalen-2-ylphenyl]-1-phenylethyl]-2,6-dinaphthalen-2-ylphenoxy]-2-methylpropan-1-ol is CC(CO)COc1c(-c2ccc3ccccc3c2)cc(C(C)(c2ccccc2)c2cc(-c3ccc4ccccc4c3)c(OCC(C)CO)c(-c3ccc4ccccc4c3)c2)cc1-c1ccc2ccccc2c1.
What is the InChIKey of 3-[4-[1-[4-(3-hydroxy-2-methylpropoxy)-3,5-dinaphthalen-2-ylphenyl]-1-phenylethyl]-2,6-dinaphthalen-2-ylphenoxy]-2-methylpropan-1-ol?
The InChIKey is JAEVUHMCZKVHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H58O4/c1-45(41-69)43-71-66-62(55-29-25-47-15-7-11-19-51(47)33-55)37-60(38-63(66)56-30-26-48-16-8-12-20-52(48)34-56)68(3,59-23-5-4-6-24-59)61-39-64(57-31-27-49-17-9-13-21-53(49)35-57)67(72-44-46(2)42-70)65(40-61)58-32-28-50-18-10-14-22-54(50)36-58/h4-40,45-46,69-70H,41-44H2,1-3H3.
What are the key properties of 3-[4-[1-[4-(3-hydroxy-2-methylpropoxy)-3,5-dinaphthalen-2-ylphenyl]-1-phenylethyl]-2,6-dinaphthalen-2-ylphenoxy]-2-methylpropan-1-ol?
3-[4-[1-[4-(3-hydroxy-2-methylpropoxy)-3,5-dinaphthalen-2-ylphenyl]-1-phenylethyl]-2,6-dinaphthalen-2-ylphenoxy]-2-methylpropan-1-ol has a molecular weight of 939.21 g/mol, XLogP of 16.34, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[4-(3-hydroxy-2-methylpropoxy)-3,5-dinaphthalen-2-ylphenyl]-1-phenylethyl]-2,6-dinaphthalen-2-ylphenoxy]-2-methylpropan-1-ol is sourced from PubChem (CID 176584480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).