(E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentyl]phenyl]-N-methoxypropan-1-imine

C27H37NO3 — CID 59905158

About (E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentyl]phenyl]-N-methoxypropan-1-imine

(E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentyl]phenyl]-N-methoxypropan-1-imine (PubChem CID 59905158) has the molecular formula C27H37NO3 and a molecular weight of 423.60 g/mol. Its IUPAC name is (E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentyl]phenyl]-N-methoxypropan-1-imine.

Molecular Properties

• Compound Name: (E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentyl]phenyl]-N-methoxypropan-1-imine
• PubChem CID: 59905158
• Molecular Formula: C27H37NO3
• Molecular Weight: 423.60 g/mol
• Exact Mass: 423.28
• IUPAC Name: (E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentyl]phenyl]-N-methoxypropan-1-imine
• SMILES: C/C=C/COc1cc(C)c(OCCCCCc2cccc(/C(CC)=N/OC)c2)c(C)c1
• InChI: InChI=1S/C27H37NO3/c1-6-8-16-30-25-18-21(3)27(22(4)19-25)31-17-11-9-10-13-23-14-12-15-24(20-23)26(7-2)28-29-5/h6,8,12,14-15,18-20H,7,9-11,13,16-17H2,1-5H3/b8-6+,28-26+
• InChIKey: IKHOCVQPCLMEQP-PGEGNYBYSA-N
• XLogP: 6.81
• TPSA: 40.05 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.60
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentyl]phenyl]-N-methoxypropan-1-imine?

The IUPAC name of (E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentyl]phenyl]-N-methoxypropan-1-imine (CID 59905158) is (E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentyl]phenyl]-N-methoxypropan-1-imine.

What is the SMILES notation for (E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentyl]phenyl]-N-methoxypropan-1-imine?

The canonical SMILES for (E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentyl]phenyl]-N-methoxypropan-1-imine is C/C=C/COc1cc(C)c(OCCCCCc2cccc(/C(CC)=N/OC)c2)c(C)c1.

What is the InChIKey of (E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentyl]phenyl]-N-methoxypropan-1-imine?

The InChIKey is IKHOCVQPCLMEQP-PGEGNYBYSA-N. The full InChI is InChI=1S/C27H37NO3/c1-6-8-16-30-25-18-21(3)27(22(4)19-25)31-17-11-9-10-13-23-14-12-15-24(20-23)26(7-2)28-29-5/h6,8,12,14-15,18-20H,7,9-11,13,16-17H2,1-5H3/b8-6+,28-26+.

What are the key properties of (E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentyl]phenyl]-N-methoxypropan-1-imine?

(E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentyl]phenyl]-N-methoxypropan-1-imine has a molecular weight of 423.60 g/mol, XLogP of 6.81, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentyl]phenyl]-N-methoxypropan-1-imine is sourced from PubChem (CID 59905158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).