4-[[1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-methoxyethyl)benzamide

C28H28ClN3O6 — CID 50793489

About 4-[[1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-methoxyethyl)benzamide

4-[[1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-methoxyethyl)benzamide (PubChem CID 50793489) has the molecular formula C28H28ClN3O6 and a molecular weight of 538.00 g/mol. Its IUPAC name is 4-[[1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

• Compound Name: 4-[[1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-methoxyethyl)benzamide
• PubChem CID: 50793489
• Molecular Formula: C28H28ClN3O6
• Molecular Weight: 538.00 g/mol
• Exact Mass: 537.17
• IUPAC Name: 4-[[1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-methoxyethyl)benzamide
• SMILES: COCCNC(=O)c1ccc(Cn2c(=O)c3cc(OC)c(OC)cc3n(Cc3cccc(Cl)c3)c2=O)cc1
• InChI: InChI=1S/C28H28ClN3O6/c1-36-12-11-30-26(33)20-9-7-18(8-10-20)16-32-27(34)22-14-24(37-2)25(38-3)15-23(22)31(28(32)35)17-19-5-4-6-21(29)13-19/h4-10,13-15H,11-12,16-17H2,1-3H3,(H,30,33)
• InChIKey: OZRUHUZEQUVLCN-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 100.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.00
LogP ≤ 5	3.31
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 4-[[1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-methoxyethyl)benzamide?

The IUPAC name of 4-[[1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-methoxyethyl)benzamide (CID 50793489) is 4-[[1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-methoxyethyl)benzamide.

What is the SMILES notation for 4-[[1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-methoxyethyl)benzamide?

The canonical SMILES for 4-[[1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1ccc(Cn2c(=O)c3cc(OC)c(OC)cc3n(Cc3cccc(Cl)c3)c2=O)cc1.

What is the InChIKey of 4-[[1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-methoxyethyl)benzamide?

The InChIKey is OZRUHUZEQUVLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O6/c1-36-12-11-30-26(33)20-9-7-18(8-10-20)16-32-27(34)22-14-24(37-2)25(38-3)15-23(22)31(28(32)35)17-19-5-4-6-21(29)13-19/h4-10,13-15H,11-12,16-17H2,1-3H3,(H,30,33).

What are the key properties of 4-[[1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-methoxyethyl)benzamide?

4-[[1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-methoxyethyl)benzamide has a molecular weight of 538.00 g/mol, XLogP of 3.31, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 50793489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).