[4-[2-[4-[4-[2-[4-(N-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]propan-2-yl]-2-methylphenyl] acetate

C55H49NO6 — CID 59047681

About [4-[2-[4-[4-[2-[4-(N-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]propan-2-yl]-2-methylphenyl] acetate

[4-[2-[4-[4-[2-[4-(N-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]propan-2-yl]-2-methylphenyl] acetate (PubChem CID 59047681) has the molecular formula C55H49NO6 and a molecular weight of 820.00 g/mol. Its IUPAC name is [4-[2-[4-[4-[2-[4-(N-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]propan-2-yl]-2-methylphenyl] acetate.

Molecular Properties

• Compound Name: [4-[2-[4-[4-[2-[4-(N-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]propan-2-yl]-2-methylphenyl] acetate
• PubChem CID: 59047681
• Molecular Formula: C55H49NO6
• Molecular Weight: 820.00 g/mol
• Exact Mass: 819.36
• IUPAC Name: [4-[2-[4-[4-[2-[4-(N-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]propan-2-yl]-2-methylphenyl] acetate
• SMILES: COc1ccc(C=Cc2ccc(N(c3ccc(C)cc3)c3ccc(C=Cc4ccc(OC(=O)Oc5ccc(C(C)(C)c6ccc(OC(C)=O)c(C)c6)cc5)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C55H49NO6/c1-38-7-24-47(25-8-38)56(48-26-13-41(14-27-48)9-11-43-17-30-50(59-6)31-18-43)49-28-15-42(16-29-49)10-12-44-19-32-51(33-20-44)61-54(58)62-52-34-21-45(22-35-52)55(4,5)46-23-36-53(39(2)37-46)60-40(3)57/h7-37H,1-6H3
• InChIKey: PZEGOMGXZCIDCZ-UHFFFAOYSA-N
• XLogP: 13.95
• TPSA: 74.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.00
LogP ≤ 5	13.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[4-[2-[4-(N-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]propan-2-yl]-2-methylphenyl] acetate?

The IUPAC name of [4-[2-[4-[4-[2-[4-(N-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]propan-2-yl]-2-methylphenyl] acetate (CID 59047681) is [4-[2-[4-[4-[2-[4-(N-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]propan-2-yl]-2-methylphenyl] acetate.

What is the SMILES notation for [4-[2-[4-[4-[2-[4-(N-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]propan-2-yl]-2-methylphenyl] acetate?

The canonical SMILES for [4-[2-[4-[4-[2-[4-(N-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]propan-2-yl]-2-methylphenyl] acetate is COc1ccc(C=Cc2ccc(N(c3ccc(C)cc3)c3ccc(C=Cc4ccc(OC(=O)Oc5ccc(C(C)(C)c6ccc(OC(C)=O)c(C)c6)cc5)cc4)cc3)cc2)cc1.

What is the InChIKey of [4-[2-[4-[4-[2-[4-(N-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]propan-2-yl]-2-methylphenyl] acetate?

The InChIKey is PZEGOMGXZCIDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H49NO6/c1-38-7-24-47(25-8-38)56(48-26-13-41(14-27-48)9-11-43-17-30-50(59-6)31-18-43)49-28-15-42(16-29-49)10-12-44-19-32-51(33-20-44)61-54(58)62-52-34-21-45(22-35-52)55(4,5)46-23-36-53(39(2)37-46)60-40(3)57/h7-37H,1-6H3.

What are the key properties of [4-[2-[4-[4-[2-[4-(N-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]propan-2-yl]-2-methylphenyl] acetate?

[4-[2-[4-[4-[2-[4-(N-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]propan-2-yl]-2-methylphenyl] acetate has a molecular weight of 820.00 g/mol, XLogP of 13.95, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-[4-[2-[4-(N-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]propan-2-yl]-2-methylphenyl] acetate is sourced from PubChem (CID 59047681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).