[4-[2-[4-[3-[2-[4-(N-[4-[2-(3-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate

C54H47NO6 — CID 59061605

About [4-[2-[4-[3-[2-[4-(N-[4-[2-(3-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate

[4-[2-[4-[3-[2-[4-(N-[4-[2-(3-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate (PubChem CID 59061605) has the molecular formula C54H47NO6 and a molecular weight of 805.97 g/mol. Its IUPAC name is [4-[2-[4-[3-[2-[4-(N-[4-[2-(3-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[2-[4-[3-[2-[4-(N-[4-[2-(3-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate
• PubChem CID: 59061605
• Molecular Formula: C54H47NO6
• Molecular Weight: 805.97 g/mol
• Exact Mass: 805.34
• IUPAC Name: [4-[2-[4-[3-[2-[4-(N-[4-[2-(3-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate
• SMILES: COc1cccc(C=Cc2ccc(N(c3ccc(C)cc3)c3ccc(C=Cc4cccc(OC(=O)Oc5ccc(C(C)(C)c6ccc(OC(C)=O)cc6)cc5)c4)cc3)cc2)c1
• InChI: InChI=1S/C54H47NO6/c1-38-12-26-46(27-13-38)55(47-28-18-40(19-29-47)14-16-42-8-6-10-51(36-42)58-5)48-30-20-41(21-31-48)15-17-43-9-7-11-52(37-43)61-53(57)60-50-34-24-45(25-35-50)54(3,4)44-22-32-49(33-23-44)59-39(2)56/h6-37H,1-5H3
• InChIKey: CPIBFWHTTSVINR-UHFFFAOYSA-N
• XLogP: 13.64
• TPSA: 74.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.97
LogP ≤ 5	13.64
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-[3-[2-[4-(N-[4-[2-(3-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate?

The IUPAC name of [4-[2-[4-[3-[2-[4-(N-[4-[2-(3-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate (CID 59061605) is [4-[2-[4-[3-[2-[4-(N-[4-[2-(3-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate.

What is the SMILES notation for [4-[2-[4-[3-[2-[4-(N-[4-[2-(3-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate?

The canonical SMILES for [4-[2-[4-[3-[2-[4-(N-[4-[2-(3-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate is COc1cccc(C=Cc2ccc(N(c3ccc(C)cc3)c3ccc(C=Cc4cccc(OC(=O)Oc5ccc(C(C)(C)c6ccc(OC(C)=O)cc6)cc5)c4)cc3)cc2)c1.

What is the InChIKey of [4-[2-[4-[3-[2-[4-(N-[4-[2-(3-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate?

The InChIKey is CPIBFWHTTSVINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H47NO6/c1-38-12-26-46(27-13-38)55(47-28-18-40(19-29-47)14-16-42-8-6-10-51(36-42)58-5)48-30-20-41(21-31-48)15-17-43-9-7-11-52(37-43)61-53(57)60-50-34-24-45(25-35-50)54(3,4)44-22-32-49(33-23-44)59-39(2)56/h6-37H,1-5H3.

What are the key properties of [4-[2-[4-[3-[2-[4-(N-[4-[2-(3-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate?

[4-[2-[4-[3-[2-[4-(N-[4-[2-(3-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate has a molecular weight of 805.97 g/mol, XLogP of 13.64, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-[3-[2-[4-(N-[4-[2-(3-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate is sourced from PubChem (CID 59061605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).