methyl 3-cyano-3-[4-[[4-[(Z,2Z,3E)-3-ethylidene-2-methoxyiminohex-4-enoxy]phenyl]methoxy]phenyl]propanoate

C27H30N2O5 — CID 88581371

About methyl 3-cyano-3-[4-[[4-[(Z,2Z,3E)-3-ethylidene-2-methoxyiminohex-4-enoxy]phenyl]methoxy]phenyl]propanoate

methyl 3-cyano-3-[4-[[4-[(Z,2Z,3E)-3-ethylidene-2-methoxyiminohex-4-enoxy]phenyl]methoxy]phenyl]propanoate (PubChem CID 88581371) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is methyl 3-cyano-3-[4-[[4-[(Z,2Z,3E)-3-ethylidene-2-methoxyiminohex-4-enoxy]phenyl]methoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-cyano-3-[4-[[4-[(Z,2Z,3E)-3-ethylidene-2-methoxyiminohex-4-enoxy]phenyl]methoxy]phenyl]propanoate
• PubChem CID: 88581371
• Molecular Formula: C27H30N2O5
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.22
• IUPAC Name: methyl 3-cyano-3-[4-[[4-[(Z,2Z,3E)-3-ethylidene-2-methoxyiminohex-4-enoxy]phenyl]methoxy]phenyl]propanoate
• SMILES: C/C=C\C(=C/C)\C(COc1ccc(COc2ccc(C(C#N)CC(=O)OC)cc2)cc1)=N\OC
• InChI: InChI=1S/C27H30N2O5/c1-5-7-21(6-2)26(29-32-4)19-34-24-12-8-20(9-13-24)18-33-25-14-10-22(11-15-25)23(17-28)16-27(30)31-3/h5-15,23H,16,18-19H2,1-4H3/b7-5-,21-6+,29-26+
• InChIKey: DJFQDAVNVNAKTF-FHNFXMEGSA-N
• XLogP: 5.34
• TPSA: 90.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-3-[4-[[4-[(Z,2Z,3E)-3-ethylidene-2-methoxyiminohex-4-enoxy]phenyl]methoxy]phenyl]propanoate?

The IUPAC name of methyl 3-cyano-3-[4-[[4-[(Z,2Z,3E)-3-ethylidene-2-methoxyiminohex-4-enoxy]phenyl]methoxy]phenyl]propanoate (CID 88581371) is methyl 3-cyano-3-[4-[[4-[(Z,2Z,3E)-3-ethylidene-2-methoxyiminohex-4-enoxy]phenyl]methoxy]phenyl]propanoate.

What is the SMILES notation for methyl 3-cyano-3-[4-[[4-[(Z,2Z,3E)-3-ethylidene-2-methoxyiminohex-4-enoxy]phenyl]methoxy]phenyl]propanoate?

The canonical SMILES for methyl 3-cyano-3-[4-[[4-[(Z,2Z,3E)-3-ethylidene-2-methoxyiminohex-4-enoxy]phenyl]methoxy]phenyl]propanoate is C/C=C\C(=C/C)\C(COc1ccc(COc2ccc(C(C#N)CC(=O)OC)cc2)cc1)=N\OC.

What is the InChIKey of methyl 3-cyano-3-[4-[[4-[(Z,2Z,3E)-3-ethylidene-2-methoxyiminohex-4-enoxy]phenyl]methoxy]phenyl]propanoate?

The InChIKey is DJFQDAVNVNAKTF-FHNFXMEGSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-5-7-21(6-2)26(29-32-4)19-34-24-12-8-20(9-13-24)18-33-25-14-10-22(11-15-25)23(17-28)16-27(30)31-3/h5-15,23H,16,18-19H2,1-4H3/b7-5-,21-6+,29-26+.

What are the key properties of methyl 3-cyano-3-[4-[[4-[(Z,2Z,3E)-3-ethylidene-2-methoxyiminohex-4-enoxy]phenyl]methoxy]phenyl]propanoate?

methyl 3-cyano-3-[4-[[4-[(Z,2Z,3E)-3-ethylidene-2-methoxyiminohex-4-enoxy]phenyl]methoxy]phenyl]propanoate has a molecular weight of 462.55 g/mol, XLogP of 5.34, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-cyano-3-[4-[[4-[(Z,2Z,3E)-3-ethylidene-2-methoxyiminohex-4-enoxy]phenyl]methoxy]phenyl]propanoate is sourced from PubChem (CID 88581371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).