[4-[2-[4-[3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)phenyl]phenyl]anilino)phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate

C57H50N2O6 — CID 20709029

About [4-[2-[4-[3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)phenyl]phenyl]anilino)phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate

[4-[2-[4-[3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)phenyl]phenyl]anilino)phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate (PubChem CID 20709029) has the molecular formula C57H50N2O6 and a molecular weight of 859.04 g/mol. Its IUPAC name is [4-[2-[4-[3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)phenyl]phenyl]anilino)phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate.

Molecular Properties

• Compound Name: [4-[2-[4-[3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)phenyl]phenyl]anilino)phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate
• PubChem CID: 20709029
• Molecular Formula: C57H50N2O6
• Molecular Weight: 859.04 g/mol
• Exact Mass: 858.37
• IUPAC Name: [4-[2-[4-[3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)phenyl]phenyl]anilino)phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate
• SMILES: COc1cccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cccc(OC(=O)Oc5ccc(C(C)(C)c6ccc(OC(C)=O)c(C)c6)cc5C)c4)cc3)cc2)c1
• InChI: InChI=1S/C57H50N2O6/c1-39-35-44(27-33-54(39)63-41(3)60)57(4,5)45-28-34-55(40(2)36-45)65-56(61)64-53-22-14-20-51(38-53)59(47-17-11-8-12-18-47)49-31-25-43(26-32-49)42-23-29-48(30-24-42)58(46-15-9-7-10-16-46)50-19-13-21-52(37-50)62-6/h7-38H,1-6H3
• InChIKey: RPCSDPAKMKTNFL-UHFFFAOYSA-N
• XLogP: 14.75
• TPSA: 77.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.04
LogP ≤ 5	14.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)phenyl]phenyl]anilino)phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate?

The IUPAC name of [4-[2-[4-[3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)phenyl]phenyl]anilino)phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate (CID 20709029) is [4-[2-[4-[3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)phenyl]phenyl]anilino)phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate.

What is the SMILES notation for [4-[2-[4-[3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)phenyl]phenyl]anilino)phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate?

The canonical SMILES for [4-[2-[4-[3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)phenyl]phenyl]anilino)phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate is COc1cccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cccc(OC(=O)Oc5ccc(C(C)(C)c6ccc(OC(C)=O)c(C)c6)cc5C)c4)cc3)cc2)c1.

What is the InChIKey of [4-[2-[4-[3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)phenyl]phenyl]anilino)phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate?

The InChIKey is RPCSDPAKMKTNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H50N2O6/c1-39-35-44(27-33-54(39)63-41(3)60)57(4,5)45-28-34-55(40(2)36-45)65-56(61)64-53-22-14-20-51(38-53)59(47-17-11-8-12-18-47)49-31-25-43(26-32-49)42-23-29-48(30-24-42)58(46-15-9-7-10-16-46)50-19-13-21-52(37-50)62-6/h7-38H,1-6H3.

What are the key properties of [4-[2-[4-[3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)phenyl]phenyl]anilino)phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate?

[4-[2-[4-[3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)phenyl]phenyl]anilino)phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate has a molecular weight of 859.04 g/mol, XLogP of 14.75, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-[3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)phenyl]phenyl]anilino)phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate is sourced from PubChem (CID 20709029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).