3-[4-[1-[4-(2,3-dihydroxypropoxy)phenyl]-2-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]ethenyl]phenoxy]propane-1,2-diol

C46H45NO6 — CID 58892575

About 3-[4-[1-[4-(2,3-dihydroxypropoxy)phenyl]-2-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]ethenyl]phenoxy]propane-1,2-diol

3-[4-[1-[4-(2,3-dihydroxypropoxy)phenyl]-2-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]ethenyl]phenoxy]propane-1,2-diol (PubChem CID 58892575) has the molecular formula C46H45NO6 and a molecular weight of 707.87 g/mol. Its IUPAC name is 3-[4-[1-[4-(2,3-dihydroxypropoxy)phenyl]-2-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]ethenyl]phenoxy]propane-1,2-diol.

Molecular Properties

• Compound Name: 3-[4-[1-[4-(2,3-dihydroxypropoxy)phenyl]-2-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]ethenyl]phenoxy]propane-1,2-diol
• PubChem CID: 58892575
• Molecular Formula: C46H45NO6
• Molecular Weight: 707.87 g/mol
• Exact Mass: 707.32
• IUPAC Name: 3-[4-[1-[4-(2,3-dihydroxypropoxy)phenyl]-2-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]ethenyl]phenoxy]propane-1,2-diol
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(C=C(c4ccc(OCC(O)CO)cc4)c4ccc(OCC(O)CO)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C46H45NO6/c1-32-3-17-39(18-4-32)47(40-19-5-33(2)6-20-40)41-21-11-36(12-22-41)35-9-7-34(8-10-35)27-46(37-13-23-44(24-14-37)52-30-42(50)28-48)38-15-25-45(26-16-38)53-31-43(51)29-49/h3-27,42-43,48-51H,28-31H2,1-2H3
• InChIKey: LHSNCETUGXDJRS-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 102.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.87
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[4-[1-[4-(2,3-dihydroxypropoxy)phenyl]-2-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]ethenyl]phenoxy]propane-1,2-diol (CID 58892575) is 3-[4-[1-[4-(2,3-dihydroxypropoxy)phenyl]-2-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]ethenyl]phenoxy]propane-1,2-diol.

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

The canonical SMILES for 3-[4-[1-[4-(2,3-dihydroxypropoxy)phenyl]-2-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]ethenyl]phenoxy]propane-1,2-diol is Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(C=C(c4ccc(OCC(O)CO)cc4)c4ccc(OCC(O)CO)cc4)cc3)cc2)cc1.

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

The InChIKey is LHSNCETUGXDJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H45NO6/c1-32-3-17-39(18-4-32)47(40-19-5-33(2)6-20-40)41-21-11-36(12-22-41)35-9-7-34(8-10-35)27-46(37-13-23-44(24-14-37)52-30-42(50)28-48)38-15-25-45(26-16-38)53-31-43(51)29-49/h3-27,42-43,48-51H,28-31H2,1-2H3.

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

3-[4-[1-[4-(2,3-dihydroxypropoxy)phenyl]-2-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]ethenyl]phenoxy]propane-1,2-diol has a molecular weight of 707.87 g/mol, XLogP of 8.49, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[4-(2,3-dihydroxypropoxy)phenyl]-2-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]ethenyl]phenoxy]propane-1,2-diol is sourced from PubChem (CID 58892575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).