[4-[1-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl] 2-[4-[2-(4-acetyloxyphenyl)propan-2-yl]phenoxy]acetate

C54H51NO6 — CID 20754204

About [4-[1-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl] 2-[4-[2-(4-acetyloxyphenyl)propan-2-yl]phenoxy]acetate

[4-[1-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl] 2-[4-[2-(4-acetyloxyphenyl)propan-2-yl]phenoxy]acetate (PubChem CID 20754204) has the molecular formula C54H51NO6 and a molecular weight of 810.00 g/mol. Its IUPAC name is [4-[1-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl] 2-[4-[2-(4-acetyloxyphenyl)propan-2-yl]phenoxy]acetate.

Molecular Properties

• Compound Name: [4-[1-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl] 2-[4-[2-(4-acetyloxyphenyl)propan-2-yl]phenoxy]acetate
• PubChem CID: 20754204
• Molecular Formula: C54H51NO6
• Molecular Weight: 810.00 g/mol
• Exact Mass: 809.37
• IUPAC Name: [4-[1-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl] 2-[4-[2-(4-acetyloxyphenyl)propan-2-yl]phenoxy]acetate
• SMILES: COc1ccc(C(C)(c2ccc(OC(=O)COc3ccc(C(C)(C)c4ccc(OC(C)=O)cc4)cc3)cc2)c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)cc1
• InChI: InChI=1S/C54H51NO6/c1-37-8-22-45(23-9-37)55(46-24-10-38(2)11-25-46)47-26-12-42(13-27-47)54(6,43-18-28-48(58-7)29-19-43)44-20-34-51(35-21-44)61-52(57)36-59-49-30-14-40(15-31-49)53(4,5)41-16-32-50(33-17-41)60-39(3)56/h8-35H,36H2,1-7H3
• InChIKey: JGMJEXDMYBXXGZ-UHFFFAOYSA-N
• XLogP: 12.37
• TPSA: 74.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.00
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl] 2-[4-[2-(4-acetyloxyphenyl)propan-2-yl]phenoxy]acetate?

The IUPAC name of [4-[1-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl] 2-[4-[2-(4-acetyloxyphenyl)propan-2-yl]phenoxy]acetate (CID 20754204) is [4-[1-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl] 2-[4-[2-(4-acetyloxyphenyl)propan-2-yl]phenoxy]acetate.

What is the SMILES notation for [4-[1-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl] 2-[4-[2-(4-acetyloxyphenyl)propan-2-yl]phenoxy]acetate?

The canonical SMILES for [4-[1-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl] 2-[4-[2-(4-acetyloxyphenyl)propan-2-yl]phenoxy]acetate is COc1ccc(C(C)(c2ccc(OC(=O)COc3ccc(C(C)(C)c4ccc(OC(C)=O)cc4)cc3)cc2)c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)cc1.

What is the InChIKey of [4-[1-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl] 2-[4-[2-(4-acetyloxyphenyl)propan-2-yl]phenoxy]acetate?

The InChIKey is JGMJEXDMYBXXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H51NO6/c1-37-8-22-45(23-9-37)55(46-24-10-38(2)11-25-46)47-26-12-42(13-27-47)54(6,43-18-28-48(58-7)29-19-43)44-20-34-51(35-21-44)61-52(57)36-59-49-30-14-40(15-31-49)53(4,5)41-16-32-50(33-17-41)60-39(3)56/h8-35H,36H2,1-7H3.

What are the key properties of [4-[1-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl] 2-[4-[2-(4-acetyloxyphenyl)propan-2-yl]phenoxy]acetate?

[4-[1-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl] 2-[4-[2-(4-acetyloxyphenyl)propan-2-yl]phenoxy]acetate has a molecular weight of 810.00 g/mol, XLogP of 12.37, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl] 2-[4-[2-(4-acetyloxyphenyl)propan-2-yl]phenoxy]acetate is sourced from PubChem (CID 20754204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).