2-[4-[(Z)-1-cyano-2-(3-dodecoxy-4-methylphenyl)ethenyl]phenoxy]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide

C38H47N3O3 — CID 172982944

About 2-[4-[(Z)-1-cyano-2-(3-dodecoxy-4-methylphenyl)ethenyl]phenoxy]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide

2-[4-[(Z)-1-cyano-2-(3-dodecoxy-4-methylphenyl)ethenyl]phenoxy]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide (PubChem CID 172982944) has the molecular formula C38H47N3O3 and a molecular weight of 593.81 g/mol. Its IUPAC name is 2-[4-[(Z)-1-cyano-2-(3-dodecoxy-4-methylphenyl)ethenyl]phenoxy]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[4-[(Z)-1-cyano-2-(3-dodecoxy-4-methylphenyl)ethenyl]phenoxy]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
• PubChem CID: 172982944
• Molecular Formula: C38H47N3O3
• Molecular Weight: 593.81 g/mol
• Exact Mass: 593.36
• IUPAC Name: 2-[4-[(Z)-1-cyano-2-(3-dodecoxy-4-methylphenyl)ethenyl]phenoxy]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
• SMILES: CCCCCCCCCCCCOc1cc(/C=C(\C#N)c2ccc(OCC(=O)N/N=C/c3ccc(C)cc3)cc2)ccc1C
• InChI: InChI=1S/C38H47N3O3/c1-4-5-6-7-8-9-10-11-12-13-24-43-37-26-33(19-16-31(37)3)25-35(27-39)34-20-22-36(23-21-34)44-29-38(42)41-40-28-32-17-14-30(2)15-18-32/h14-23,25-26,28H,4-13,24,29H2,1-3H3,(H,41,42)/b35-25+,40-28+
• InChIKey: HHSTVMCNHJEGML-MNULHLIISA-N
• XLogP: 9.20
• TPSA: 83.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.81
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-1-cyano-2-(3-dodecoxy-4-methylphenyl)ethenyl]phenoxy]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[4-[(Z)-1-cyano-2-(3-dodecoxy-4-methylphenyl)ethenyl]phenoxy]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide (CID 172982944) is 2-[4-[(Z)-1-cyano-2-(3-dodecoxy-4-methylphenyl)ethenyl]phenoxy]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[4-[(Z)-1-cyano-2-(3-dodecoxy-4-methylphenyl)ethenyl]phenoxy]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[4-[(Z)-1-cyano-2-(3-dodecoxy-4-methylphenyl)ethenyl]phenoxy]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide is CCCCCCCCCCCCOc1cc(/C=C(\C#N)c2ccc(OCC(=O)N/N=C/c3ccc(C)cc3)cc2)ccc1C.

What is the InChIKey of 2-[4-[(Z)-1-cyano-2-(3-dodecoxy-4-methylphenyl)ethenyl]phenoxy]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide?

The InChIKey is HHSTVMCNHJEGML-MNULHLIISA-N. The full InChI is InChI=1S/C38H47N3O3/c1-4-5-6-7-8-9-10-11-12-13-24-43-37-26-33(19-16-31(37)3)25-35(27-39)34-20-22-36(23-21-34)44-29-38(42)41-40-28-32-17-14-30(2)15-18-32/h14-23,25-26,28H,4-13,24,29H2,1-3H3,(H,41,42)/b35-25+,40-28+.

What are the key properties of 2-[4-[(Z)-1-cyano-2-(3-dodecoxy-4-methylphenyl)ethenyl]phenoxy]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide?

2-[4-[(Z)-1-cyano-2-(3-dodecoxy-4-methylphenyl)ethenyl]phenoxy]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide has a molecular weight of 593.81 g/mol, XLogP of 9.20, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-1-cyano-2-(3-dodecoxy-4-methylphenyl)ethenyl]phenoxy]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 172982944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).