methyl 4-[[(Z)-2-cyano-3-(3-ethoxy-4-octoxyphenyl)prop-2-enoyl]amino]benzoate

C28H34N2O5 — CID 124555045

About methyl 4-[[(Z)-2-cyano-3-(3-ethoxy-4-octoxyphenyl)prop-2-enoyl]amino]benzoate

methyl 4-[[(Z)-2-cyano-3-(3-ethoxy-4-octoxyphenyl)prop-2-enoyl]amino]benzoate (PubChem CID 124555045) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is methyl 4-[[(Z)-2-cyano-3-(3-ethoxy-4-octoxyphenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(Z)-2-cyano-3-(3-ethoxy-4-octoxyphenyl)prop-2-enoyl]amino]benzoate
• PubChem CID: 124555045
• Molecular Formula: C28H34N2O5
• Molecular Weight: 478.59 g/mol
• Exact Mass: 478.25
• IUPAC Name: methyl 4-[[(Z)-2-cyano-3-(3-ethoxy-4-octoxyphenyl)prop-2-enoyl]amino]benzoate
• SMILES: CCCCCCCCOc1ccc(/C=C(/C#N)C(=O)Nc2ccc(C(=O)OC)cc2)cc1OCC
• InChI: InChI=1S/C28H34N2O5/c1-4-6-7-8-9-10-17-35-25-16-11-21(19-26(25)34-5-2)18-23(20-29)27(31)30-24-14-12-22(13-15-24)28(32)33-3/h11-16,18-19H,4-10,17H2,1-3H3,(H,30,31)/b23-18-
• InChIKey: JTUZCGNQBKSQJK-NKFKGCMQSA-N
• XLogP: 6.16
• TPSA: 97.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.59
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(Z)-2-cyano-3-(3-ethoxy-4-octoxyphenyl)prop-2-enoyl]amino]benzoate?

The IUPAC name of methyl 4-[[(Z)-2-cyano-3-(3-ethoxy-4-octoxyphenyl)prop-2-enoyl]amino]benzoate (CID 124555045) is methyl 4-[[(Z)-2-cyano-3-(3-ethoxy-4-octoxyphenyl)prop-2-enoyl]amino]benzoate.

What is the SMILES notation for methyl 4-[[(Z)-2-cyano-3-(3-ethoxy-4-octoxyphenyl)prop-2-enoyl]amino]benzoate?

The canonical SMILES for methyl 4-[[(Z)-2-cyano-3-(3-ethoxy-4-octoxyphenyl)prop-2-enoyl]amino]benzoate is CCCCCCCCOc1ccc(/C=C(/C#N)C(=O)Nc2ccc(C(=O)OC)cc2)cc1OCC.

What is the InChIKey of methyl 4-[[(Z)-2-cyano-3-(3-ethoxy-4-octoxyphenyl)prop-2-enoyl]amino]benzoate?

The InChIKey is JTUZCGNQBKSQJK-NKFKGCMQSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-4-6-7-8-9-10-17-35-25-16-11-21(19-26(25)34-5-2)18-23(20-29)27(31)30-24-14-12-22(13-15-24)28(32)33-3/h11-16,18-19H,4-10,17H2,1-3H3,(H,30,31)/b23-18-.

What are the key properties of methyl 4-[[(Z)-2-cyano-3-(3-ethoxy-4-octoxyphenyl)prop-2-enoyl]amino]benzoate?

methyl 4-[[(Z)-2-cyano-3-(3-ethoxy-4-octoxyphenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 478.59 g/mol, XLogP of 6.16, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(Z)-2-cyano-3-(3-ethoxy-4-octoxyphenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 124555045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).