3-[4-[2-[4-(N-[4-(4-butoxyphenyl)phenyl]-4-methylanilino)phenyl]-1-[4-(3-hydroxypropoxy)phenyl]ethenyl]phenoxy]propan-1-ol

C49H51NO5 — CID 59739359

About 3-[4-[2-[4-(N-[4-(4-butoxyphenyl)phenyl]-4-methylanilino)phenyl]-1-[4-(3-hydroxypropoxy)phenyl]ethenyl]phenoxy]propan-1-ol

3-[4-[2-[4-(N-[4-(4-butoxyphenyl)phenyl]-4-methylanilino)phenyl]-1-[4-(3-hydroxypropoxy)phenyl]ethenyl]phenoxy]propan-1-ol (PubChem CID 59739359) has the molecular formula C49H51NO5 and a molecular weight of 733.95 g/mol. Its IUPAC name is 3-[4-[2-[4-(N-[4-(4-butoxyphenyl)phenyl]-4-methylanilino)phenyl]-1-[4-(3-hydroxypropoxy)phenyl]ethenyl]phenoxy]propan-1-ol.

Molecular Properties

• Compound Name: 3-[4-[2-[4-(N-[4-(4-butoxyphenyl)phenyl]-4-methylanilino)phenyl]-1-[4-(3-hydroxypropoxy)phenyl]ethenyl]phenoxy]propan-1-ol
• PubChem CID: 59739359
• Molecular Formula: C49H51NO5
• Molecular Weight: 733.95 g/mol
• Exact Mass: 733.38
• IUPAC Name: 3-[4-[2-[4-(N-[4-(4-butoxyphenyl)phenyl]-4-methylanilino)phenyl]-1-[4-(3-hydroxypropoxy)phenyl]ethenyl]phenoxy]propan-1-ol
• SMILES: CCCCOc1ccc(-c2ccc(N(c3ccc(C)cc3)c3ccc(C=C(c4ccc(OCCCO)cc4)c4ccc(OCCCO)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C49H51NO5/c1-3-4-33-53-46-25-13-40(14-26-46)39-11-23-45(24-12-39)50(43-19-7-37(2)8-20-43)44-21-9-38(10-22-44)36-49(41-15-27-47(28-16-41)54-34-5-31-51)42-17-29-48(30-18-42)55-35-6-32-52/h7-30,36,51-52H,3-6,31-35H2,1-2H3
• InChIKey: FEHSXWNKHGOYQD-UHFFFAOYSA-N
• XLogP: 11.42
• TPSA: 71.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.95
LogP ≤ 5	11.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-(N-[4-(4-butoxyphenyl)phenyl]-4-methylanilino)phenyl]-1-[4-(3-hydroxypropoxy)phenyl]ethenyl]phenoxy]propan-1-ol?

The IUPAC name of 3-[4-[2-[4-(N-[4-(4-butoxyphenyl)phenyl]-4-methylanilino)phenyl]-1-[4-(3-hydroxypropoxy)phenyl]ethenyl]phenoxy]propan-1-ol (CID 59739359) is 3-[4-[2-[4-(N-[4-(4-butoxyphenyl)phenyl]-4-methylanilino)phenyl]-1-[4-(3-hydroxypropoxy)phenyl]ethenyl]phenoxy]propan-1-ol.

What is the SMILES notation for 3-[4-[2-[4-(N-[4-(4-butoxyphenyl)phenyl]-4-methylanilino)phenyl]-1-[4-(3-hydroxypropoxy)phenyl]ethenyl]phenoxy]propan-1-ol?

The canonical SMILES for 3-[4-[2-[4-(N-[4-(4-butoxyphenyl)phenyl]-4-methylanilino)phenyl]-1-[4-(3-hydroxypropoxy)phenyl]ethenyl]phenoxy]propan-1-ol is CCCCOc1ccc(-c2ccc(N(c3ccc(C)cc3)c3ccc(C=C(c4ccc(OCCCO)cc4)c4ccc(OCCCO)cc4)cc3)cc2)cc1.

What is the InChIKey of 3-[4-[2-[4-(N-[4-(4-butoxyphenyl)phenyl]-4-methylanilino)phenyl]-1-[4-(3-hydroxypropoxy)phenyl]ethenyl]phenoxy]propan-1-ol?

The InChIKey is FEHSXWNKHGOYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H51NO5/c1-3-4-33-53-46-25-13-40(14-26-46)39-11-23-45(24-12-39)50(43-19-7-37(2)8-20-43)44-21-9-38(10-22-44)36-49(41-15-27-47(28-16-41)54-34-5-31-51)42-17-29-48(30-18-42)55-35-6-32-52/h7-30,36,51-52H,3-6,31-35H2,1-2H3.

What are the key properties of 3-[4-[2-[4-(N-[4-(4-butoxyphenyl)phenyl]-4-methylanilino)phenyl]-1-[4-(3-hydroxypropoxy)phenyl]ethenyl]phenoxy]propan-1-ol?

3-[4-[2-[4-(N-[4-(4-butoxyphenyl)phenyl]-4-methylanilino)phenyl]-1-[4-(3-hydroxypropoxy)phenyl]ethenyl]phenoxy]propan-1-ol has a molecular weight of 733.95 g/mol, XLogP of 11.42, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4-(N-[4-(4-butoxyphenyl)phenyl]-4-methylanilino)phenyl]-1-[4-(3-hydroxypropoxy)phenyl]ethenyl]phenoxy]propan-1-ol is sourced from PubChem (CID 59739359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).