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

C31H31NO7 — CID 3436456

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

2-methoxyethyl 7-(3-methoxyphenyl)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 3436456) has the molecular formula C31H31NO7 and a molecular weight of 529.59 g/mol. Its IUPAC name is 2-methoxyethyl 7-(3-methoxyphenyl)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 7-(3-methoxyphenyl)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 3436456
• Molecular Formula: C31H31NO7
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.21
• IUPAC Name: 2-methoxyethyl 7-(3-methoxyphenyl)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccc(OC)c3)C2)C1c1coc2ccc(C)cc2c1=O
• InChI: InChI=1S/C31H31NO7/c1-17-8-9-26-22(12-17)30(34)23(16-39-26)28-27(31(35)38-11-10-36-3)18(2)32-24-14-20(15-25(33)29(24)28)19-6-5-7-21(13-19)37-4/h5-9,12-13,16,20,28,32H,10-11,14-15H2,1-4H3
• InChIKey: RLTLVEPBOCPTCH-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 104.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methoxyethyl 7-(3-methoxyphenyl)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 3436456) is 2-methoxyethyl 7-(3-methoxyphenyl)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for 2-methoxyethyl 7-(3-methoxyphenyl)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccc(OC)c3)C2)C1c1coc2ccc(C)cc2c1=O.

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

The InChIKey is RLTLVEPBOCPTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO7/c1-17-8-9-26-22(12-17)30(34)23(16-39-26)28-27(31(35)38-11-10-36-3)18(2)32-24-14-20(15-25(33)29(24)28)19-6-5-7-21(13-19)37-4/h5-9,12-13,16,20,28,32H,10-11,14-15H2,1-4H3.

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

2-methoxyethyl 7-(3-methoxyphenyl)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 529.59 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 7-(3-methoxyphenyl)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 3436456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).