(E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide

C27H25ClN2O3 — CID 17263324

About (E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide

(E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide (PubChem CID 17263324) has the molecular formula C27H25ClN2O3 and a molecular weight of 460.96 g/mol. Its IUPAC name is (E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
• PubChem CID: 17263324
• Molecular Formula: C27H25ClN2O3
• Molecular Weight: 460.96 g/mol
• Exact Mass: 460.16
• IUPAC Name: (E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
• SMILES: CCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(C)c(C)c2)ccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C27H25ClN2O3/c1-4-32-26-15-21(8-12-25(26)33-17-20-6-9-23(28)10-7-20)14-22(16-29)27(31)30-24-11-5-18(2)19(3)13-24/h5-15H,4,17H2,1-3H3,(H,30,31)/b22-14+
• InChIKey: SYPKYMLSFBWQKC-HYARGMPZSA-N
• XLogP: 6.48
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.96
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 (E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide?

The IUPAC name of (E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide (CID 17263324) is (E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide.

What is the SMILES notation for (E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide?

The canonical SMILES for (E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide is CCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(C)c(C)c2)ccc1OCc1ccc(Cl)cc1.

What is the InChIKey of (E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide?

The InChIKey is SYPKYMLSFBWQKC-HYARGMPZSA-N. The full InChI is InChI=1S/C27H25ClN2O3/c1-4-32-26-15-21(8-12-25(26)33-17-20-6-9-23(28)10-7-20)14-22(16-29)27(31)30-24-11-5-18(2)19(3)13-24/h5-15H,4,17H2,1-3H3,(H,30,31)/b22-14+.

What are the key properties of (E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide?

(E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide has a molecular weight of 460.96 g/mol, XLogP of 6.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 17263324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).