(E)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)-N-(4-methoxyphenyl)prop-2-enamide

C26H28FN3O2 — CID 50869475

About (E)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)-N-(4-methoxyphenyl)prop-2-enamide

(E)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 50869475) has the molecular formula C26H28FN3O2 and a molecular weight of 433.53 g/mol. Its IUPAC name is (E)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)-N-(4-methoxyphenyl)prop-2-enamide
• PubChem CID: 50869475
• Molecular Formula: C26H28FN3O2
• Molecular Weight: 433.53 g/mol
• Exact Mass: 433.22
• IUPAC Name: (E)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)-N-(4-methoxyphenyl)prop-2-enamide
• SMILES: CCCN1c2cc(F)c(/C=C(\C#N)C(=O)Nc3ccc(OC)cc3)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C26H28FN3O2/c1-6-11-30-24-14-23(27)18(13-22(24)17(2)15-26(30,3)4)12-19(16-28)25(31)29-20-7-9-21(32-5)10-8-20/h7-10,12-15H,6,11H2,1-5H3,(H,29,31)/b19-12+
• InChIKey: MHFKRRMHFHTYIN-XDHOZWIPSA-N
• XLogP: 5.79
• TPSA: 65.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.53
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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 (E)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)-N-(4-methoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)-N-(4-methoxyphenyl)prop-2-enamide (CID 50869475) is (E)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)-N-(4-methoxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)-N-(4-methoxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)-N-(4-methoxyphenyl)prop-2-enamide is CCCN1c2cc(F)c(/C=C(\C#N)C(=O)Nc3ccc(OC)cc3)cc2C(C)=CC1(C)C.

What is the InChIKey of (E)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)-N-(4-methoxyphenyl)prop-2-enamide?

The InChIKey is MHFKRRMHFHTYIN-XDHOZWIPSA-N. The full InChI is InChI=1S/C26H28FN3O2/c1-6-11-30-24-14-23(27)18(13-22(24)17(2)15-26(30,3)4)12-19(16-28)25(31)29-20-7-9-21(32-5)10-8-20/h7-10,12-15H,6,11H2,1-5H3,(H,29,31)/b19-12+.

What are the key properties of (E)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)-N-(4-methoxyphenyl)prop-2-enamide?

(E)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 433.53 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 50869475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).