prop-2-enyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate

C22H25NO5 — CID 7089067

About prop-2-enyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate

prop-2-enyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (PubChem CID 7089067) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is prop-2-enyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
• PubChem CID: 7089067
• Molecular Formula: C22H25NO5
• Molecular Weight: 383.44 g/mol
• Exact Mass: 383.17
• IUPAC Name: prop-2-enyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N=C2CCCC(=O)C2[C@@H]1c1ccc(O)c(OCC)c1
• InChI: InChI=1S/C22H25NO5/c1-4-11-28-22(26)19-13(3)23-15-7-6-8-17(25)21(15)20(19)14-9-10-16(24)18(12-14)27-5-2/h4,9-10,12,20-21,24H,1,5-8,11H2,2-3H3/t20-,21?/m1/s1
• InChIKey: QLYWFZADSJLJAV-VQCQRNETSA-N
• XLogP: 3.70
• TPSA: 85.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.44
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?

The IUPAC name of prop-2-enyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (CID 7089067) is prop-2-enyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.

What is the SMILES notation for prop-2-enyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?

The canonical SMILES for prop-2-enyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is C=CCOC(=O)C1=C(C)N=C2CCCC(=O)C2[C@@H]1c1ccc(O)c(OCC)c1.

What is the InChIKey of prop-2-enyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?

The InChIKey is QLYWFZADSJLJAV-VQCQRNETSA-N. The full InChI is InChI=1S/C22H25NO5/c1-4-11-28-22(26)19-13(3)23-15-7-6-8-17(25)21(15)20(19)14-9-10-16(24)18(12-14)27-5-2/h4,9-10,12,20-21,24H,1,5-8,11H2,2-3H3/t20-,21?/m1/s1.

What are the key properties of prop-2-enyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?

prop-2-enyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate has a molecular weight of 383.44 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is sourced from PubChem (CID 7089067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).