2-[4-(6-ethoxy-1-benzothiophen-2-yl)phenyl]-5-(4-ethylcyclohexyl)oxane

C29H36O2S — CID 140923529

IUPAC2-[4-(6-ethoxy-1-benzothiophen-2-yl)phenyl]-5-(4-ethylcyclohexyl)oxane
SMILESCCOc1ccc2cc(-c3ccc(C4CCC(C5CCC(CC)CC5)CO4)cc3)sc2c1
InChIInChI=1S/C29H36O2S/c1-3-20-5-7-21(8-6-20)25-14-16-27(31-19-25)22-9-11-23(12-10-22)28-17-24-13-15-26(30-4-2)18-29(24)32-28/h9-13,15,17-18,20-21,25,27H,3-8,14,16,19H2,1-2H3
InChIKeyUNNJZHJFVCUZNV-UHFFFAOYSA-N
MW448.67 g/mol
LogP8.65
Rot. Bonds6

About 2-[4-(6-ethoxy-1-benzothiophen-2-yl)phenyl]-5-(4-ethylcyclohexyl)oxane

2-[4-(6-ethoxy-1-benzothiophen-2-yl)phenyl]-5-(4-ethylcyclohexyl)oxane (PubChem CID 140923529) has the molecular formula C29H36O2S and a molecular weight of 448.67 g/mol. Its IUPAC name is 2-[4-(6-ethoxy-1-benzothiophen-2-yl)phenyl]-5-(4-ethylcyclohexyl)oxane.

Molecular Properties

Compound Name2-[4-(6-ethoxy-1-benzothiophen-2-yl)phenyl]-5-(4-ethylcyclohexyl)oxane
PubChem CID140923529
Molecular FormulaC29H36O2S
Molecular Weight448.67 g/mol
Exact Mass448.24
IUPAC Name2-[4-(6-ethoxy-1-benzothiophen-2-yl)phenyl]-5-(4-ethylcyclohexyl)oxane
SMILESCCOc1ccc2cc(-c3ccc(C4CCC(C5CCC(CC)CC5)CO4)cc3)sc2c1
InChIInChI=1S/C29H36O2S/c1-3-20-5-7-21(8-6-20)25-14-16-27(31-19-25)22-9-11-23(12-10-22)28-17-24-13-15-26(30-4-2)18-29(24)32-28/h9-13,15,17-18,20-21,25,27H,3-8,14,16,19H2,1-2H3
InChIKeyUNNJZHJFVCUZNV-UHFFFAOYSA-N
XLogP8.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.67
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-ethoxy-2-[2-(4-propylcyclohexyl)ethyl]-1-benzothiophene
CID 140923464
6-ethoxy-2-[4-[4-(4-methylphenyl)phenyl]cyclohexyl]-1-benzothiophene
CID 140923532
6-ethoxy-2-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-1-benzothiophene
CID 140923390
6-(4-ethoxyphenyl)-2-(4-ethylcyclohexyl)-1,2,3,4-tetrahydronaphthalene
CID 139853135
2-(4-ethoxyphenyl)-5-octyloxane
CID 21247751
6-ethoxy-2-[(E)-2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]ethenyl]-1-benzothiophene
CID 140923484
5-(4-but-3-enylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]oxane
CID 58021175
5-(4-ethenylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]oxane
CID 58021231
6-ethoxy-2-[(4-propylphenoxy)methyl]-1-benzothiophene
CID 140923523
2-(4-ethylphenyl)-5-(4-pentylcyclohexyl)oxane
CID 58620441
5-(4-but-3-enylcyclohexyl)-2-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]oxane
CID 58021190
2-(4-ethoxyphenyl)-5-(4-ethylcyclohexyl)pyrimidine
CID 19839599

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-ethoxy-1-benzothiophen-2-yl)phenyl]-5-(4-ethylcyclohexyl)oxane?
The IUPAC name of 2-[4-(6-ethoxy-1-benzothiophen-2-yl)phenyl]-5-(4-ethylcyclohexyl)oxane (CID 140923529) is 2-[4-(6-ethoxy-1-benzothiophen-2-yl)phenyl]-5-(4-ethylcyclohexyl)oxane.
What is the SMILES notation for 2-[4-(6-ethoxy-1-benzothiophen-2-yl)phenyl]-5-(4-ethylcyclohexyl)oxane?
The canonical SMILES for 2-[4-(6-ethoxy-1-benzothiophen-2-yl)phenyl]-5-(4-ethylcyclohexyl)oxane is CCOc1ccc2cc(-c3ccc(C4CCC(C5CCC(CC)CC5)CO4)cc3)sc2c1.
What is the InChIKey of 2-[4-(6-ethoxy-1-benzothiophen-2-yl)phenyl]-5-(4-ethylcyclohexyl)oxane?
The InChIKey is UNNJZHJFVCUZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O2S/c1-3-20-5-7-21(8-6-20)25-14-16-27(31-19-25)22-9-11-23(12-10-22)28-17-24-13-15-26(30-4-2)18-29(24)32-28/h9-13,15,17-18,20-21,25,27H,3-8,14,16,19H2,1-2H3.
What are the key properties of 2-[4-(6-ethoxy-1-benzothiophen-2-yl)phenyl]-5-(4-ethylcyclohexyl)oxane?
2-[4-(6-ethoxy-1-benzothiophen-2-yl)phenyl]-5-(4-ethylcyclohexyl)oxane has a molecular weight of 448.67 g/mol, XLogP of 8.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-ethoxy-1-benzothiophen-2-yl)phenyl]-5-(4-ethylcyclohexyl)oxane is sourced from PubChem (CID 140923529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).