2-[[3-[4-[4-[3-[(3-ethyloxetan-3-yl)methoxy]phenyl]-N-[4-[3-(2-hydroxy-2-methylbutoxy)phenyl]phenyl]anilino]phenyl]phenoxy]methyl]-2-methylbutan-1-ol

C53H59NO6 — CID 129017701

IUPAC2-[[3-[4-[4-[3-[(3-ethyloxetan-3-yl)methoxy]phenyl]-N-[4-[3-(2-hydroxy-2-methylbutoxy)phenyl]phenyl]anilino]phenyl]phenoxy]methyl]-2-methylbutan-1-ol
SMILESCCC(C)(O)COc1cccc(-c2ccc(N(c3ccc(-c4cccc(OCC(C)(CC)CO)c4)cc3)c3ccc(-c4cccc(OCC5(CC)COC5)c4)cc3)cc2)c1
InChIInChI=1S/C53H59NO6/c1-6-51(4,33-55)34-58-48-15-9-12-42(30-48)39-18-24-45(25-19-39)54(46-26-20-40(21-27-46)43-13-10-16-49(31-43)59-35-52(5,56)7-2)47-28-22-41(23-29-47)44-14-11-17-50(32-44)60-38-53(8-3)36-57-37-53/h9-32,55-56H,6-8,33-38H2,1-5H3
InChIKeyOPKBMVKZQUZESJ-UHFFFAOYSA-N
MW806.06 g/mol
LogP12.29
Rot. Bonds19

About 2-[[3-[4-[4-[3-[(3-ethyloxetan-3-yl)methoxy]phenyl]-N-[4-[3-(2-hydroxy-2-methylbutoxy)phenyl]phenyl]anilino]phenyl]phenoxy]methyl]-2-methylbutan-1-ol

2-[[3-[4-[4-[3-[(3-ethyloxetan-3-yl)methoxy]phenyl]-N-[4-[3-(2-hydroxy-2-methylbutoxy)phenyl]phenyl]anilino]phenyl]phenoxy]methyl]-2-methylbutan-1-ol (PubChem CID 129017701) has the molecular formula C53H59NO6 and a molecular weight of 806.06 g/mol. Its IUPAC name is 2-[[3-[4-[4-[3-[(3-ethyloxetan-3-yl)methoxy]phenyl]-N-[4-[3-(2-hydroxy-2-methylbutoxy)phenyl]phenyl]anilino]phenyl]phenoxy]methyl]-2-methylbutan-1-ol.

Molecular Properties

Compound Name2-[[3-[4-[4-[3-[(3-ethyloxetan-3-yl)methoxy]phenyl]-N-[4-[3-(2-hydroxy-2-methylbutoxy)phenyl]phenyl]anilino]phenyl]phenoxy]methyl]-2-methylbutan-1-ol
PubChem CID129017701
Molecular FormulaC53H59NO6
Molecular Weight806.06 g/mol
Exact Mass805.43
IUPAC Name2-[[3-[4-[4-[3-[(3-ethyloxetan-3-yl)methoxy]phenyl]-N-[4-[3-(2-hydroxy-2-methylbutoxy)phenyl]phenyl]anilino]phenyl]phenoxy]methyl]-2-methylbutan-1-ol
SMILESCCC(C)(O)COc1cccc(-c2ccc(N(c3ccc(-c4cccc(OCC(C)(CC)CO)c4)cc3)c3ccc(-c4cccc(OCC5(CC)COC5)c4)cc3)cc2)c1
InChIInChI=1S/C53H59NO6/c1-6-51(4,33-55)34-58-48-15-9-12-42(30-48)39-18-24-45(25-19-39)54(46-26-20-40(21-27-46)43-13-10-16-49(31-43)59-35-52(5,56)7-2)47-28-22-41(23-29-47)44-14-11-17-50(32-44)60-38-53(8-3)36-57-37-53/h9-32,55-56H,6-8,33-38H2,1-5H3
InChIKeyOPKBMVKZQUZESJ-UHFFFAOYSA-N
XLogP12.29
TPSA80.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.06
LogP ≤ 512.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[3-[4-[4-[3-[(3-ethyloxetan-3-yl)methoxy]phenyl]-N-[4-[3-(2-hydroxy-2-methylbutoxy)phenyl]phenyl]anilino]phenyl]phenoxy]methyl]-2-methylbutan-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 2-[[3-[4-[4-[3-[(3-ethyloxetan-3-yl)methoxy]phenyl]-N-[4-[3-(2-hydroxy-2-methylbutoxy)phenyl]phenyl]anilino]phenyl]phenoxy]methyl]-2-methylbutan-1-ol?
The IUPAC name of 2-[[3-[4-[4-[3-[(3-ethyloxetan-3-yl)methoxy]phenyl]-N-[4-[3-(2-hydroxy-2-methylbutoxy)phenyl]phenyl]anilino]phenyl]phenoxy]methyl]-2-methylbutan-1-ol (CID 129017701) is 2-[[3-[4-[4-[3-[(3-ethyloxetan-3-yl)methoxy]phenyl]-N-[4-[3-(2-hydroxy-2-methylbutoxy)phenyl]phenyl]anilino]phenyl]phenoxy]methyl]-2-methylbutan-1-ol.
What is the SMILES notation for 2-[[3-[4-[4-[3-[(3-ethyloxetan-3-yl)methoxy]phenyl]-N-[4-[3-(2-hydroxy-2-methylbutoxy)phenyl]phenyl]anilino]phenyl]phenoxy]methyl]-2-methylbutan-1-ol?
The canonical SMILES for 2-[[3-[4-[4-[3-[(3-ethyloxetan-3-yl)methoxy]phenyl]-N-[4-[3-(2-hydroxy-2-methylbutoxy)phenyl]phenyl]anilino]phenyl]phenoxy]methyl]-2-methylbutan-1-ol is CCC(C)(O)COc1cccc(-c2ccc(N(c3ccc(-c4cccc(OCC(C)(CC)CO)c4)cc3)c3ccc(-c4cccc(OCC5(CC)COC5)c4)cc3)cc2)c1.
What is the InChIKey of 2-[[3-[4-[4-[3-[(3-ethyloxetan-3-yl)methoxy]phenyl]-N-[4-[3-(2-hydroxy-2-methylbutoxy)phenyl]phenyl]anilino]phenyl]phenoxy]methyl]-2-methylbutan-1-ol?
The InChIKey is OPKBMVKZQUZESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H59NO6/c1-6-51(4,33-55)34-58-48-15-9-12-42(30-48)39-18-24-45(25-19-39)54(46-26-20-40(21-27-46)43-13-10-16-49(31-43)59-35-52(5,56)7-2)47-28-22-41(23-29-47)44-14-11-17-50(32-44)60-38-53(8-3)36-57-37-53/h9-32,55-56H,6-8,33-38H2,1-5H3.
What are the key properties of 2-[[3-[4-[4-[3-[(3-ethyloxetan-3-yl)methoxy]phenyl]-N-[4-[3-(2-hydroxy-2-methylbutoxy)phenyl]phenyl]anilino]phenyl]phenoxy]methyl]-2-methylbutan-1-ol?
2-[[3-[4-[4-[3-[(3-ethyloxetan-3-yl)methoxy]phenyl]-N-[4-[3-(2-hydroxy-2-methylbutoxy)phenyl]phenyl]anilino]phenyl]phenoxy]methyl]-2-methylbutan-1-ol has a molecular weight of 806.06 g/mol, XLogP of 12.29, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-[4-[3-[(3-ethyloxetan-3-yl)methoxy]phenyl]-N-[4-[3-(2-hydroxy-2-methylbutoxy)phenyl]phenyl]anilino]phenyl]phenoxy]methyl]-2-methylbutan-1-ol is sourced from PubChem (CID 129017701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).