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

C35H37NO7 — CID 18857164

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

ethyl 4-[1-(3-ethoxy-4-pentoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (PubChem CID 18857164) has the molecular formula C35H37NO7 and a molecular weight of 583.68 g/mol. Its IUPAC name is ethyl 4-[1-(3-ethoxy-4-pentoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[1-(3-ethoxy-4-pentoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
• PubChem CID: 18857164
• Molecular Formula: C35H37NO7
• Molecular Weight: 583.68 g/mol
• Exact Mass: 583.26
• IUPAC Name: ethyl 4-[1-(3-ethoxy-4-pentoxyphenyl)-6,7-dimethyl-3,9-dioxo-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)cc1OCC
• InChI: InChI=1S/C35H37NO7/c1-6-9-10-17-42-27-16-13-24(20-29(27)40-7-2)31-30-32(37)26-18-21(4)22(5)19-28(26)43-33(30)34(38)36(31)25-14-11-23(12-15-25)35(39)41-8-3/h11-16,18-20,31H,6-10,17H2,1-5H3
• InChIKey: MOMBTFOTELEELP-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 95.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.68
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[1-(3-ethoxy-4-pentoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (CID 18857164) is ethyl 4-[1-(3-ethoxy-4-pentoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.

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

The canonical SMILES for ethyl 4-[1-(3-ethoxy-4-pentoxyphenyl)-6,7-dimethyl-3,9-dioxo-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)cc1OCC.

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

The InChIKey is MOMBTFOTELEELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37NO7/c1-6-9-10-17-42-27-16-13-24(20-29(27)40-7-2)31-30-32(37)26-18-21(4)22(5)19-28(26)43-33(30)34(38)36(31)25-14-11-23(12-15-25)35(39)41-8-3/h11-16,18-20,31H,6-10,17H2,1-5H3.

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

ethyl 4-[1-(3-ethoxy-4-pentoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate has a molecular weight of 583.68 g/mol, XLogP of 7.30, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[1-(3-ethoxy-4-pentoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is sourced from PubChem (CID 18857164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).