3-[4-[1-[4-[(E)-2,3-dihydroxyprop-2-enoxy]phenyl]-2-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]ethenyl]phenoxy]propane-1,2-diol

C42H43NO6 — CID 89356093

About 3-[4-[1-[4-[(E)-2,3-dihydroxyprop-2-enoxy]phenyl]-2-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]ethenyl]phenoxy]propane-1,2-diol

3-[4-[1-[4-[(E)-2,3-dihydroxyprop-2-enoxy]phenyl]-2-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]ethenyl]phenoxy]propane-1,2-diol (PubChem CID 89356093) has the molecular formula C42H43NO6 and a molecular weight of 657.81 g/mol. Its IUPAC name is 3-[4-[1-[4-[(E)-2,3-dihydroxyprop-2-enoxy]phenyl]-2-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]ethenyl]phenoxy]propane-1,2-diol.

Molecular Properties

• Compound Name: 3-[4-[1-[4-[(E)-2,3-dihydroxyprop-2-enoxy]phenyl]-2-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]ethenyl]phenoxy]propane-1,2-diol
• PubChem CID: 89356093
• Molecular Formula: C42H43NO6
• Molecular Weight: 657.81 g/mol
• Exact Mass: 657.31
• IUPAC Name: 3-[4-[1-[4-[(E)-2,3-dihydroxyprop-2-enoxy]phenyl]-2-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]ethenyl]phenoxy]propane-1,2-diol
• SMILES: Cc1ccc(N(c2ccc(C=C(c3ccc(OC/C(O)=C\O)cc3)c3ccc(OCC(O)CO)cc3)cc2)c2ccc(C)c(C)c2)cc1C
• InChI: InChI=1S/C42H43NO6/c1-28-5-13-36(21-30(28)3)43(37-14-6-29(2)31(4)22-37)35-15-7-32(8-16-35)23-42(33-9-17-40(18-10-33)48-26-38(46)24-44)34-11-19-41(20-12-34)49-27-39(47)25-45/h5-24,39,44-47H,25-27H2,1-4H3/b38-24+,42-23?
• InChIKey: BSCQIHRCBUMRLZ-VQMVAORNSA-N
• XLogP: 9.05
• TPSA: 102.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.81
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[4-[(E)-2,3-dihydroxyprop-2-enoxy]phenyl]-2-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]ethenyl]phenoxy]propane-1,2-diol?

The IUPAC name of 3-[4-[1-[4-[(E)-2,3-dihydroxyprop-2-enoxy]phenyl]-2-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]ethenyl]phenoxy]propane-1,2-diol (CID 89356093) is 3-[4-[1-[4-[(E)-2,3-dihydroxyprop-2-enoxy]phenyl]-2-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]ethenyl]phenoxy]propane-1,2-diol.

What is the SMILES notation for 3-[4-[1-[4-[(E)-2,3-dihydroxyprop-2-enoxy]phenyl]-2-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]ethenyl]phenoxy]propane-1,2-diol?

The canonical SMILES for 3-[4-[1-[4-[(E)-2,3-dihydroxyprop-2-enoxy]phenyl]-2-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]ethenyl]phenoxy]propane-1,2-diol is Cc1ccc(N(c2ccc(C=C(c3ccc(OC/C(O)=C\O)cc3)c3ccc(OCC(O)CO)cc3)cc2)c2ccc(C)c(C)c2)cc1C.

What is the InChIKey of 3-[4-[1-[4-[(E)-2,3-dihydroxyprop-2-enoxy]phenyl]-2-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]ethenyl]phenoxy]propane-1,2-diol?

The InChIKey is BSCQIHRCBUMRLZ-VQMVAORNSA-N. The full InChI is InChI=1S/C42H43NO6/c1-28-5-13-36(21-30(28)3)43(37-14-6-29(2)31(4)22-37)35-15-7-32(8-16-35)23-42(33-9-17-40(18-10-33)48-26-38(46)24-44)34-11-19-41(20-12-34)49-27-39(47)25-45/h5-24,39,44-47H,25-27H2,1-4H3/b38-24+,42-23?.

What are the key properties of 3-[4-[1-[4-[(E)-2,3-dihydroxyprop-2-enoxy]phenyl]-2-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]ethenyl]phenoxy]propane-1,2-diol?

3-[4-[1-[4-[(E)-2,3-dihydroxyprop-2-enoxy]phenyl]-2-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]ethenyl]phenoxy]propane-1,2-diol has a molecular weight of 657.81 g/mol, XLogP of 9.05, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[4-[(E)-2,3-dihydroxyprop-2-enoxy]phenyl]-2-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]ethenyl]phenoxy]propane-1,2-diol is sourced from PubChem (CID 89356093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).