3-[4-[1-phenyl-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]propane-1,2-diol

C35H31NO3 — CID 59739338

About 3-[4-[1-phenyl-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]propane-1,2-diol

3-[4-[1-phenyl-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]propane-1,2-diol (PubChem CID 59739338) has the molecular formula C35H31NO3 and a molecular weight of 513.64 g/mol. Its IUPAC name is 3-[4-[1-phenyl-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]propane-1,2-diol.

Molecular Properties

• Compound Name: 3-[4-[1-phenyl-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]propane-1,2-diol
• PubChem CID: 59739338
• Molecular Formula: C35H31NO3
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.23
• IUPAC Name: 3-[4-[1-phenyl-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]propane-1,2-diol
• SMILES: OCC(O)COc1ccc(C(=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)c2ccccc2)cc1
• InChI: InChI=1S/C35H31NO3/c37-25-33(38)26-39-34-22-18-29(19-23-34)35(28-10-4-1-5-11-28)24-27-16-20-32(21-17-27)36(30-12-6-2-7-13-30)31-14-8-3-9-15-31/h1-24,33,37-38H,25-26H2
• InChIKey: WUBRPBFVHVNIGX-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 52.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-phenyl-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]propane-1,2-diol?

The IUPAC name of 3-[4-[1-phenyl-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]propane-1,2-diol (CID 59739338) is 3-[4-[1-phenyl-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]propane-1,2-diol.

What is the SMILES notation for 3-[4-[1-phenyl-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]propane-1,2-diol?

The canonical SMILES for 3-[4-[1-phenyl-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]propane-1,2-diol is OCC(O)COc1ccc(C(=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)c2ccccc2)cc1.

What is the InChIKey of 3-[4-[1-phenyl-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]propane-1,2-diol?

The InChIKey is WUBRPBFVHVNIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31NO3/c37-25-33(38)26-39-34-22-18-29(19-23-34)35(28-10-4-1-5-11-28)24-27-16-20-32(21-17-27)36(30-12-6-2-7-13-30)31-14-8-3-9-15-31/h1-24,33,37-38H,25-26H2.

What are the key properties of 3-[4-[1-phenyl-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]propane-1,2-diol?

3-[4-[1-phenyl-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]propane-1,2-diol has a molecular weight of 513.64 g/mol, XLogP of 7.48, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-phenyl-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]propane-1,2-diol is sourced from PubChem (CID 59739338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).