2-methoxyethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C27H26ClNO6 — CID 3131428

About 2-methoxyethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-methoxyethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 3131428) has the molecular formula C27H26ClNO6 and a molecular weight of 495.96 g/mol. Its IUPAC name is 2-methoxyethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 3131428
• Molecular Formula: C27H26ClNO6
• Molecular Weight: 495.96 g/mol
• Exact Mass: 495.14
• IUPAC Name: 2-methoxyethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccccc3)C2)C1c1cc2c(cc1Cl)OCO2
• InChI: InChI=1S/C27H26ClNO6/c1-15-24(27(31)33-9-8-32-2)25(18-12-22-23(13-19(18)28)35-14-34-22)26-20(29-15)10-17(11-21(26)30)16-6-4-3-5-7-16/h3-7,12-13,17,25,29H,8-11,14H2,1-2H3
• InChIKey: IRCOOKZKVZAVDN-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.96
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of 2-methoxyethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 3131428) is 2-methoxyethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for 2-methoxyethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for 2-methoxyethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccccc3)C2)C1c1cc2c(cc1Cl)OCO2.

What is the InChIKey of 2-methoxyethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is IRCOOKZKVZAVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClNO6/c1-15-24(27(31)33-9-8-32-2)25(18-12-22-23(13-19(18)28)35-14-34-22)26-20(29-15)10-17(11-21(26)30)16-6-4-3-5-7-16/h3-7,12-13,17,25,29H,8-11,14H2,1-2H3.

What are the key properties of 2-methoxyethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

2-methoxyethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 495.96 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 3131428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).