(E)-N-(2-anilino-2-oxoethyl)-N-(furan-2-ylmethyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide

C27H30N2O5 — CID 24518009

About (E)-N-(2-anilino-2-oxoethyl)-N-(furan-2-ylmethyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide

(E)-N-(2-anilino-2-oxoethyl)-N-(furan-2-ylmethyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide (PubChem CID 24518009) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is (E)-N-(2-anilino-2-oxoethyl)-N-(furan-2-ylmethyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(2-anilino-2-oxoethyl)-N-(furan-2-ylmethyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
• PubChem CID: 24518009
• Molecular Formula: C27H30N2O5
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.22
• IUPAC Name: (E)-N-(2-anilino-2-oxoethyl)-N-(furan-2-ylmethyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
• SMILES: COc1cc(/C=C/C(=O)N(CC(=O)Nc2ccccc2)Cc2ccco2)ccc1OCC(C)C
• InChI: InChI=1S/C27H30N2O5/c1-20(2)19-34-24-13-11-21(16-25(24)32-3)12-14-27(31)29(17-23-10-7-15-33-23)18-26(30)28-22-8-5-4-6-9-22/h4-16,20H,17-19H2,1-3H3,(H,28,30)/b14-12+
• InChIKey: OKBSEBJHZRAXBT-WYMLVPIESA-N
• XLogP: 5.00
• TPSA: 81.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-anilino-2-oxoethyl)-N-(furan-2-ylmethyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-(2-anilino-2-oxoethyl)-N-(furan-2-ylmethyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide (CID 24518009) is (E)-N-(2-anilino-2-oxoethyl)-N-(furan-2-ylmethyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-(2-anilino-2-oxoethyl)-N-(furan-2-ylmethyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-(2-anilino-2-oxoethyl)-N-(furan-2-ylmethyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide is COc1cc(/C=C/C(=O)N(CC(=O)Nc2ccccc2)Cc2ccco2)ccc1OCC(C)C.

What is the InChIKey of (E)-N-(2-anilino-2-oxoethyl)-N-(furan-2-ylmethyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide?

The InChIKey is OKBSEBJHZRAXBT-WYMLVPIESA-N. The full InChI is InChI=1S/C27H30N2O5/c1-20(2)19-34-24-13-11-21(16-25(24)32-3)12-14-27(31)29(17-23-10-7-15-33-23)18-26(30)28-22-8-5-4-6-9-22/h4-16,20H,17-19H2,1-3H3,(H,28,30)/b14-12+.

What are the key properties of (E)-N-(2-anilino-2-oxoethyl)-N-(furan-2-ylmethyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide?

(E)-N-(2-anilino-2-oxoethyl)-N-(furan-2-ylmethyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide has a molecular weight of 462.55 g/mol, XLogP of 5.00, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(2-anilino-2-oxoethyl)-N-(furan-2-ylmethyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 24518009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).