[4-[2-[4-[3-[3-(N-[4-[4-(N-[4-(2-methoxyethyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoyl]phenyl]propan-2-yl]phenyl] acetate

C59H54N2O4 — CID 59940074

About [4-[2-[4-[3-[3-(N-[4-[4-(N-[4-(2-methoxyethyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoyl]phenyl]propan-2-yl]phenyl] acetate

[4-[2-[4-[3-[3-(N-[4-[4-(N-[4-(2-methoxyethyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoyl]phenyl]propan-2-yl]phenyl] acetate (PubChem CID 59940074) has the molecular formula C59H54N2O4 and a molecular weight of 855.09 g/mol. Its IUPAC name is [4-[2-[4-[3-[3-(N-[4-[4-(N-[4-(2-methoxyethyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoyl]phenyl]propan-2-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[2-[4-[3-[3-(N-[4-[4-(N-[4-(2-methoxyethyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoyl]phenyl]propan-2-yl]phenyl] acetate
• PubChem CID: 59940074
• Molecular Formula: C59H54N2O4
• Molecular Weight: 855.09 g/mol
• Exact Mass: 854.41
• IUPAC Name: [4-[2-[4-[3-[3-(N-[4-[4-(N-[4-(2-methoxyethyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoyl]phenyl]propan-2-yl]phenyl] acetate
• SMILES: COCCc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cccc(CCC(=O)c5ccc(C(C)(C)c6ccc(OC(C)=O)cc6)cc5)c4)cc3)cc2)cc1
• InChI: InChI=1S/C59H54N2O4/c1-43(62)65-57-37-29-50(30-38-57)59(2,3)49-27-21-48(22-28-49)58(63)39-20-45-12-11-17-56(42-45)61(52-15-9-6-10-16-52)55-35-25-47(26-36-55)46-23-33-54(34-24-46)60(51-13-7-5-8-14-51)53-31-18-44(19-32-53)40-41-64-4/h5-19,21-38,42H,20,39-41H2,1-4H3
• InChIKey: RUONYKDAMAOKDI-UHFFFAOYSA-N
• XLogP: 14.55
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.09
LogP ≤ 5	14.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[3-[3-(N-[4-[4-(N-[4-(2-methoxyethyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoyl]phenyl]propan-2-yl]phenyl] acetate?

The IUPAC name of [4-[2-[4-[3-[3-(N-[4-[4-(N-[4-(2-methoxyethyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoyl]phenyl]propan-2-yl]phenyl] acetate (CID 59940074) is [4-[2-[4-[3-[3-(N-[4-[4-(N-[4-(2-methoxyethyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoyl]phenyl]propan-2-yl]phenyl] acetate.

What is the SMILES notation for [4-[2-[4-[3-[3-(N-[4-[4-(N-[4-(2-methoxyethyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoyl]phenyl]propan-2-yl]phenyl] acetate?

The canonical SMILES for [4-[2-[4-[3-[3-(N-[4-[4-(N-[4-(2-methoxyethyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoyl]phenyl]propan-2-yl]phenyl] acetate is COCCc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cccc(CCC(=O)c5ccc(C(C)(C)c6ccc(OC(C)=O)cc6)cc5)c4)cc3)cc2)cc1.

What is the InChIKey of [4-[2-[4-[3-[3-(N-[4-[4-(N-[4-(2-methoxyethyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoyl]phenyl]propan-2-yl]phenyl] acetate?

The InChIKey is RUONYKDAMAOKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H54N2O4/c1-43(62)65-57-37-29-50(30-38-57)59(2,3)49-27-21-48(22-28-49)58(63)39-20-45-12-11-17-56(42-45)61(52-15-9-6-10-16-52)55-35-25-47(26-36-55)46-23-33-54(34-24-46)60(51-13-7-5-8-14-51)53-31-18-44(19-32-53)40-41-64-4/h5-19,21-38,42H,20,39-41H2,1-4H3.

What are the key properties of [4-[2-[4-[3-[3-(N-[4-[4-(N-[4-(2-methoxyethyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoyl]phenyl]propan-2-yl]phenyl] acetate?

[4-[2-[4-[3-[3-(N-[4-[4-(N-[4-(2-methoxyethyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoyl]phenyl]propan-2-yl]phenyl] acetate has a molecular weight of 855.09 g/mol, XLogP of 14.55, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-[3-[3-(N-[4-[4-(N-[4-(2-methoxyethyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoyl]phenyl]propan-2-yl]phenyl] acetate is sourced from PubChem (CID 59940074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).