ethyl 4-[6,7-dimethyl-3,9-dioxo-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate

C33H33NO6 — CID 18856827

About ethyl 4-[6,7-dimethyl-3,9-dioxo-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate

ethyl 4-[6,7-dimethyl-3,9-dioxo-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (PubChem CID 18856827) has the molecular formula C33H33NO6 and a molecular weight of 539.63 g/mol. Its IUPAC name is ethyl 4-[6,7-dimethyl-3,9-dioxo-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[6,7-dimethyl-3,9-dioxo-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
• PubChem CID: 18856827
• Molecular Formula: C33H33NO6
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.23
• IUPAC Name: ethyl 4-[6,7-dimethyl-3,9-dioxo-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
• SMILES: CCCCCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2ccc(C(=O)OCC)cc2)cc1
• InChI: InChI=1S/C33H33NO6/c1-5-7-8-17-39-25-15-11-22(12-16-25)29-28-30(35)26-18-20(3)21(4)19-27(26)40-31(28)32(36)34(29)24-13-9-23(10-14-24)33(37)38-6-2/h9-16,18-19,29H,5-8,17H2,1-4H3
• InChIKey: YCWSXWMZDOLBQN-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 86.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6,7-dimethyl-3,9-dioxo-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?

The IUPAC name of ethyl 4-[6,7-dimethyl-3,9-dioxo-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (CID 18856827) is ethyl 4-[6,7-dimethyl-3,9-dioxo-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.

What is the SMILES notation for ethyl 4-[6,7-dimethyl-3,9-dioxo-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?

The canonical SMILES for ethyl 4-[6,7-dimethyl-3,9-dioxo-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is CCCCCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2ccc(C(=O)OCC)cc2)cc1.

What is the InChIKey of ethyl 4-[6,7-dimethyl-3,9-dioxo-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?

The InChIKey is YCWSXWMZDOLBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO6/c1-5-7-8-17-39-25-15-11-22(12-16-25)29-28-30(35)26-18-20(3)21(4)19-27(26)40-31(28)32(36)34(29)24-13-9-23(10-14-24)33(37)38-6-2/h9-16,18-19,29H,5-8,17H2,1-4H3.

What are the key properties of ethyl 4-[6,7-dimethyl-3,9-dioxo-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?

ethyl 4-[6,7-dimethyl-3,9-dioxo-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate has a molecular weight of 539.63 g/mol, XLogP of 6.91, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[6,7-dimethyl-3,9-dioxo-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is sourced from PubChem (CID 18856827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).