[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate

C₂₁H₂₀FNO₄ — CID 55469462

About [2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate

[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate (PubChem CID 55469462) has the molecular formula C₂₁H₂₀FNO₄ and a molecular weight of 369.39 g/mol. Its IUPAC name is [2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
• PubChem CID: 55469462
• Molecular Formula: C₂₁H₂₀FNO₄
• Molecular Weight: 369.39 g/mol
• Exact Mass: 369.14
• IUPAC Name: [2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
• SMILES: COc1ccc2c(c1)CCCN2C(=O)COC(=O)/C=C/c1ccccc1F
• InChI: InChI=1S/C21H20FNO4/c1-26-17-9-10-19-16(13-17)6-4-12-23(19)20(24)14-27-21(25)11-8-15-5-2-3-7-18(15)22/h2-3,5,7-11,13H,4,6,12,14H2,1H3/b11-8+
• InChIKey: NFYYOUBNGGISTQ-DHZHZOJOSA-N
• XLogP: 3.37
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.39
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?

The IUPAC name of [2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate (CID 55469462) is [2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate.

What is the SMILES notation for [2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?

The canonical SMILES for [2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate is COc1ccc2c(c1)CCCN2C(=O)COC(=O)/C=C/c1ccccc1F.

What is the InChIKey of [2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?

The InChIKey is NFYYOUBNGGISTQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H20FNO4/c1-26-17-9-10-19-16(13-17)6-4-12-23(19)20(24)14-27-21(25)11-8-15-5-2-3-7-18(15)22/h2-3,5,7-11,13H,4,6,12,14H2,1H3/b11-8+.

What are the key properties of [2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?

[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate has a molecular weight of 369.39 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 55469462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 55469462 — identifiers, structure, computed properties (public domain)

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