[4-[1-[4-[3-[(E)-2-[4-(N-[4-[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate

C57H51NO6 — CID 20582060

About [4-[1-[4-[3-[(E)-2-[4-(N-[4-[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate

[4-[1-[4-[3-[(E)-2-[4-(N-[4-[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate (PubChem CID 20582060) has the molecular formula C57H51NO6 and a molecular weight of 846.04 g/mol. Its IUPAC name is [4-[1-[4-[3-[(E)-2-[4-(N-[4-[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[1-[4-[3-[(E)-2-[4-(N-[4-[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate
• PubChem CID: 20582060
• Molecular Formula: C57H51NO6
• Molecular Weight: 846.04 g/mol
• Exact Mass: 845.37
• IUPAC Name: [4-[1-[4-[3-[(E)-2-[4-(N-[4-[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate
• SMILES: COc1cccc(/C=C/c2ccc(N(c3ccc(C)cc3)c3ccc(/C=C/c4cccc(OC(=O)Oc5ccc(C6(c7ccc(OC(C)=O)cc7)CCCCC6)cc5)c4)cc3)cc2)c1
• InChI: InChI=1S/C57H51NO6/c1-41-13-27-49(28-14-41)58(50-29-19-43(20-30-50)15-17-45-9-7-11-54(39-45)61-3)51-31-21-44(22-32-51)16-18-46-10-8-12-55(40-46)64-56(60)63-53-35-25-48(26-36-53)57(37-5-4-6-38-57)47-23-33-52(34-24-47)62-42(2)59/h7-36,39-40H,4-6,37-38H2,1-3H3/b17-15+,18-16+
• InChIKey: WUGFEBYNVWLUNW-YTEMWHBBSA-N
• XLogP: 14.57
• TPSA: 74.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.04
LogP ≤ 5	14.57
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-[1-[4-[3-[(E)-2-[4-(N-[4-[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate?

The IUPAC name of [4-[1-[4-[3-[(E)-2-[4-(N-[4-[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate (CID 20582060) is [4-[1-[4-[3-[(E)-2-[4-(N-[4-[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate.

What is the SMILES notation for [4-[1-[4-[3-[(E)-2-[4-(N-[4-[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate?

The canonical SMILES for [4-[1-[4-[3-[(E)-2-[4-(N-[4-[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate is COc1cccc(/C=C/c2ccc(N(c3ccc(C)cc3)c3ccc(/C=C/c4cccc(OC(=O)Oc5ccc(C6(c7ccc(OC(C)=O)cc7)CCCCC6)cc5)c4)cc3)cc2)c1.

What is the InChIKey of [4-[1-[4-[3-[(E)-2-[4-(N-[4-[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate?

The InChIKey is WUGFEBYNVWLUNW-YTEMWHBBSA-N. The full InChI is InChI=1S/C57H51NO6/c1-41-13-27-49(28-14-41)58(50-29-19-43(20-30-50)15-17-45-9-7-11-54(39-45)61-3)51-31-21-44(22-32-51)16-18-46-10-8-12-55(40-46)64-56(60)63-53-35-25-48(26-36-53)57(37-5-4-6-38-57)47-23-33-52(34-24-47)62-42(2)59/h7-36,39-40H,4-6,37-38H2,1-3H3/b17-15+,18-16+.

What are the key properties of [4-[1-[4-[3-[(E)-2-[4-(N-[4-[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate?

[4-[1-[4-[3-[(E)-2-[4-(N-[4-[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate has a molecular weight of 846.04 g/mol, XLogP of 14.57, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[4-[3-[(E)-2-[4-(N-[4-[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate is sourced from PubChem (CID 20582060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).