5-[[5-[(Z)-1-fluoro-2-[3-[3-[(Z)-2-fluoro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile

C44H44F2N4O4 — CID 146301102

About 5-[[5-[(Z)-1-fluoro-2-[3-[3-[(Z)-2-fluoro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[5-[(Z)-1-fluoro-2-[3-[3-[(Z)-2-fluoro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 146301102) has the molecular formula C44H44F2N4O4 and a molecular weight of 730.86 g/mol. Its IUPAC name is 5-[[5-[(Z)-1-fluoro-2-[3-[3-[(Z)-2-fluoro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[5-[(Z)-1-fluoro-2-[3-[3-[(Z)-2-fluoro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 146301102
• Molecular Formula: C44H44F2N4O4
• Molecular Weight: 730.86 g/mol
• Exact Mass: 730.33
• IUPAC Name: 5-[[5-[(Z)-1-fluoro-2-[3-[3-[(Z)-2-fluoro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: COc1cc(/C(F)=C/c2cccc(-c3cccc(/C=C(\F)c4ccc(CNCCO)c(OCc5cncc(C#N)c5)c4)c3C)c2C)ccc1CNCCO
• InChI: InChI=1S/C44H44F2N4O4/c1-29-33(19-41(45)35-10-12-37(26-48-14-16-51)43(21-35)53-3)6-4-8-39(29)40-9-5-7-34(30(40)2)20-42(46)36-11-13-38(27-49-15-17-52)44(22-36)54-28-32-18-31(23-47)24-50-25-32/h4-13,18-22,24-25,48-49,51-52H,14-17,26-28H2,1-3H3/b41-19-,42-20-
• InChIKey: DIZUCLFRDCFWPQ-ZUVAOKQTSA-N
• XLogP: 7.92
• TPSA: 119.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.86
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 5-[[5-[(Z)-1-fluoro-2-[3-[3-[(Z)-2-fluoro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[5-[(Z)-1-fluoro-2-[3-[3-[(Z)-2-fluoro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 146301102) is 5-[[5-[(Z)-1-fluoro-2-[3-[3-[(Z)-2-fluoro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[5-[(Z)-1-fluoro-2-[3-[3-[(Z)-2-fluoro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[5-[(Z)-1-fluoro-2-[3-[3-[(Z)-2-fluoro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile is COc1cc(/C(F)=C/c2cccc(-c3cccc(/C=C(\F)c4ccc(CNCCO)c(OCc5cncc(C#N)c5)c4)c3C)c2C)ccc1CNCCO.

What is the InChIKey of 5-[[5-[(Z)-1-fluoro-2-[3-[3-[(Z)-2-fluoro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is DIZUCLFRDCFWPQ-ZUVAOKQTSA-N. The full InChI is InChI=1S/C44H44F2N4O4/c1-29-33(19-41(45)35-10-12-37(26-48-14-16-51)43(21-35)53-3)6-4-8-39(29)40-9-5-7-34(30(40)2)20-42(46)36-11-13-38(27-49-15-17-52)44(22-36)54-28-32-18-31(23-47)24-50-25-32/h4-13,18-22,24-25,48-49,51-52H,14-17,26-28H2,1-3H3/b41-19-,42-20-.

What are the key properties of 5-[[5-[(Z)-1-fluoro-2-[3-[3-[(Z)-2-fluoro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[5-[(Z)-1-fluoro-2-[3-[3-[(Z)-2-fluoro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 730.86 g/mol, XLogP of 7.92, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[(Z)-1-fluoro-2-[3-[3-[(Z)-2-fluoro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 146301102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).