methyl 3-[5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2,4-dioxopentyl]benzoate

C30H27NO7 — CID 58249424

About methyl 3-[5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2,4-dioxopentyl]benzoate

methyl 3-[5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2,4-dioxopentyl]benzoate (PubChem CID 58249424) has the molecular formula C30H27NO7 and a molecular weight of 513.55 g/mol. Its IUPAC name is methyl 3-[5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2,4-dioxopentyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2,4-dioxopentyl]benzoate
• PubChem CID: 58249424
• Molecular Formula: C30H27NO7
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.18
• IUPAC Name: methyl 3-[5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2,4-dioxopentyl]benzoate
• SMILES: COC(=O)c1cccc(CC(=O)CC(=O)Cc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)cc2)c1
• InChI: InChI=1S/C30H27NO7/c1-35-28-17-25-26(18-29(28)36-2)31-12-11-27(25)38-24-9-7-19(8-10-24)14-22(32)16-23(33)15-20-5-4-6-21(13-20)30(34)37-3/h4-13,17-18H,14-16H2,1-3H3
• InChIKey: IASYWIQPOAELFT-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 101.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2,4-dioxopentyl]benzoate?

The IUPAC name of methyl 3-[5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2,4-dioxopentyl]benzoate (CID 58249424) is methyl 3-[5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2,4-dioxopentyl]benzoate.

What is the SMILES notation for methyl 3-[5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2,4-dioxopentyl]benzoate?

The canonical SMILES for methyl 3-[5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2,4-dioxopentyl]benzoate is COC(=O)c1cccc(CC(=O)CC(=O)Cc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)cc2)c1.

What is the InChIKey of methyl 3-[5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2,4-dioxopentyl]benzoate?

The InChIKey is IASYWIQPOAELFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO7/c1-35-28-17-25-26(18-29(28)36-2)31-12-11-27(25)38-24-9-7-19(8-10-24)14-22(32)16-23(33)15-20-5-4-6-21(13-20)30(34)37-3/h4-13,17-18H,14-16H2,1-3H3.

What are the key properties of methyl 3-[5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2,4-dioxopentyl]benzoate?

methyl 3-[5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2,4-dioxopentyl]benzoate has a molecular weight of 513.55 g/mol, XLogP of 5.14, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2,4-dioxopentyl]benzoate is sourced from PubChem (CID 58249424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).