3-[2-[7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(oxan-2-yloxy)ethyl]-2,6-dioxopurin-8-yl]oxyethoxy]benzaldehyde

C29H31ClN4O7 — CID 90402759

About 3-[2-[7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(oxan-2-yloxy)ethyl]-2,6-dioxopurin-8-yl]oxyethoxy]benzaldehyde

3-[2-[7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(oxan-2-yloxy)ethyl]-2,6-dioxopurin-8-yl]oxyethoxy]benzaldehyde (PubChem CID 90402759) has the molecular formula C29H31ClN4O7 and a molecular weight of 583.04 g/mol. Its IUPAC name is 3-[2-[7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(oxan-2-yloxy)ethyl]-2,6-dioxopurin-8-yl]oxyethoxy]benzaldehyde.

Molecular Properties

• Compound Name: 3-[2-[7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(oxan-2-yloxy)ethyl]-2,6-dioxopurin-8-yl]oxyethoxy]benzaldehyde
• PubChem CID: 90402759
• Molecular Formula: C29H31ClN4O7
• Molecular Weight: 583.04 g/mol
• Exact Mass: 582.19
• IUPAC Name: 3-[2-[7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(oxan-2-yloxy)ethyl]-2,6-dioxopurin-8-yl]oxyethoxy]benzaldehyde
• SMILES: Cn1c(=O)n(CCOC2CCCCO2)c(=O)c2c1nc(OCCOc1cccc(C=O)c1)n2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C29H31ClN4O7/c1-32-26-25(27(36)33(29(32)37)12-14-40-24-7-2-3-13-39-24)34(18-20-8-10-22(30)11-9-20)28(31-26)41-16-15-38-23-6-4-5-21(17-23)19-35/h4-6,8-11,17,19,24H,2-3,7,12-16,18H2,1H3
• InChIKey: DNSILHNTEMKCOB-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 115.81 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.04
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(oxan-2-yloxy)ethyl]-2,6-dioxopurin-8-yl]oxyethoxy]benzaldehyde?

The IUPAC name of 3-[2-[7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(oxan-2-yloxy)ethyl]-2,6-dioxopurin-8-yl]oxyethoxy]benzaldehyde (CID 90402759) is 3-[2-[7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(oxan-2-yloxy)ethyl]-2,6-dioxopurin-8-yl]oxyethoxy]benzaldehyde.

What is the SMILES notation for 3-[2-[7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(oxan-2-yloxy)ethyl]-2,6-dioxopurin-8-yl]oxyethoxy]benzaldehyde?

The canonical SMILES for 3-[2-[7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(oxan-2-yloxy)ethyl]-2,6-dioxopurin-8-yl]oxyethoxy]benzaldehyde is Cn1c(=O)n(CCOC2CCCCO2)c(=O)c2c1nc(OCCOc1cccc(C=O)c1)n2Cc1ccc(Cl)cc1.

What is the InChIKey of 3-[2-[7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(oxan-2-yloxy)ethyl]-2,6-dioxopurin-8-yl]oxyethoxy]benzaldehyde?

The InChIKey is DNSILHNTEMKCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O7/c1-32-26-25(27(36)33(29(32)37)12-14-40-24-7-2-3-13-39-24)34(18-20-8-10-22(30)11-9-20)28(31-26)41-16-15-38-23-6-4-5-21(17-23)19-35/h4-6,8-11,17,19,24H,2-3,7,12-16,18H2,1H3.

What are the key properties of 3-[2-[7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(oxan-2-yloxy)ethyl]-2,6-dioxopurin-8-yl]oxyethoxy]benzaldehyde?

3-[2-[7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(oxan-2-yloxy)ethyl]-2,6-dioxopurin-8-yl]oxyethoxy]benzaldehyde has a molecular weight of 583.04 g/mol, XLogP of 3.41, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(oxan-2-yloxy)ethyl]-2,6-dioxopurin-8-yl]oxyethoxy]benzaldehyde is sourced from PubChem (CID 90402759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).