4-[[6-[4-[(E)-3-[2-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]-1,2,5-oxadiazepan-5-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile

C44H44N4O6 — CID 53361080

About 4-[[6-[4-[(E)-3-[2-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]-1,2,5-oxadiazepan-5-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile

4-[[6-[4-[(E)-3-[2-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]-1,2,5-oxadiazepan-5-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile (PubChem CID 53361080) has the molecular formula C44H44N4O6 and a molecular weight of 724.86 g/mol. Its IUPAC name is 4-[[6-[4-[(E)-3-[2-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]-1,2,5-oxadiazepan-5-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[6-[4-[(E)-3-[2-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]-1,2,5-oxadiazepan-5-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile
• PubChem CID: 53361080
• Molecular Formula: C44H44N4O6
• Molecular Weight: 724.86 g/mol
• Exact Mass: 724.33
• IUPAC Name: 4-[[6-[4-[(E)-3-[2-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]-1,2,5-oxadiazepan-5-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile
• SMILES: COc1ccc(OCCc2ccc(CN3CCN(C(=O)/C=C/c4cc(C)c(Oc5ccc(OCc6ccc(C#N)cc6)cn5)c(C)c4)CCO3)cc2)cc1
• InChI: InChI=1S/C44H44N4O6/c1-32-26-38(27-33(2)44(32)54-42-18-17-41(29-46-42)52-31-37-10-6-35(28-45)7-11-37)12-19-43(49)47-21-22-48(53-25-23-47)30-36-8-4-34(5-9-36)20-24-51-40-15-13-39(50-3)14-16-40/h4-19,26-27,29H,20-25,30-31H2,1-3H3/b19-12+
• InChIKey: NPIUUGMKDNEEAQ-XDHOZWIPSA-N
• XLogP: 7.86
• TPSA: 106.38 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.86
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[4-[(E)-3-[2-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]-1,2,5-oxadiazepan-5-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile?

The IUPAC name of 4-[[6-[4-[(E)-3-[2-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]-1,2,5-oxadiazepan-5-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile (CID 53361080) is 4-[[6-[4-[(E)-3-[2-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]-1,2,5-oxadiazepan-5-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile.

What is the SMILES notation for 4-[[6-[4-[(E)-3-[2-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]-1,2,5-oxadiazepan-5-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile?

The canonical SMILES for 4-[[6-[4-[(E)-3-[2-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]-1,2,5-oxadiazepan-5-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile is COc1ccc(OCCc2ccc(CN3CCN(C(=O)/C=C/c4cc(C)c(Oc5ccc(OCc6ccc(C#N)cc6)cn5)c(C)c4)CCO3)cc2)cc1.

What is the InChIKey of 4-[[6-[4-[(E)-3-[2-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]-1,2,5-oxadiazepan-5-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile?

The InChIKey is NPIUUGMKDNEEAQ-XDHOZWIPSA-N. The full InChI is InChI=1S/C44H44N4O6/c1-32-26-38(27-33(2)44(32)54-42-18-17-41(29-46-42)52-31-37-10-6-35(28-45)7-11-37)12-19-43(49)47-21-22-48(53-25-23-47)30-36-8-4-34(5-9-36)20-24-51-40-15-13-39(50-3)14-16-40/h4-19,26-27,29H,20-25,30-31H2,1-3H3/b19-12+.

What are the key properties of 4-[[6-[4-[(E)-3-[2-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]-1,2,5-oxadiazepan-5-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile?

4-[[6-[4-[(E)-3-[2-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]-1,2,5-oxadiazepan-5-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile has a molecular weight of 724.86 g/mol, XLogP of 7.86, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[4-[(E)-3-[2-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]-1,2,5-oxadiazepan-5-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile is sourced from PubChem (CID 53361080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).