2-(furan-2-ylmethyl)-1-(4-hexoxy-3-methoxyphenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C31H33NO6 — CID 18880936

About 2-(furan-2-ylmethyl)-1-(4-hexoxy-3-methoxyphenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(furan-2-ylmethyl)-1-(4-hexoxy-3-methoxyphenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18880936) has the molecular formula C31H33NO6 and a molecular weight of 515.61 g/mol. Its IUPAC name is 2-(furan-2-ylmethyl)-1-(4-hexoxy-3-methoxyphenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 2-(furan-2-ylmethyl)-1-(4-hexoxy-3-methoxyphenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18880936
• Molecular Formula: C31H33NO6
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.23
• IUPAC Name: 2-(furan-2-ylmethyl)-1-(4-hexoxy-3-methoxyphenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCCCOc1ccc(C2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2Cc2ccco2)cc1OC
• InChI: InChI=1S/C31H33NO6/c1-5-6-7-8-13-37-24-12-11-21(17-25(24)35-4)27-26-28(33)23-16-19(2)15-20(3)29(23)38-30(26)31(34)32(27)18-22-10-9-14-36-22/h9-12,14-17,27H,5-8,13,18H2,1-4H3
• InChIKey: ZLGDWTGQJDOIGV-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 82.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	6.72
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 2-(furan-2-ylmethyl)-1-(4-hexoxy-3-methoxyphenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 2-(furan-2-ylmethyl)-1-(4-hexoxy-3-methoxyphenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18880936) is 2-(furan-2-ylmethyl)-1-(4-hexoxy-3-methoxyphenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 2-(furan-2-ylmethyl)-1-(4-hexoxy-3-methoxyphenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 2-(furan-2-ylmethyl)-1-(4-hexoxy-3-methoxyphenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCCOc1ccc(C2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2Cc2ccco2)cc1OC.

What is the InChIKey of 2-(furan-2-ylmethyl)-1-(4-hexoxy-3-methoxyphenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is ZLGDWTGQJDOIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO6/c1-5-6-7-8-13-37-24-12-11-21(17-25(24)35-4)27-26-28(33)23-16-19(2)15-20(3)29(23)38-30(26)31(34)32(27)18-22-10-9-14-36-22/h9-12,14-17,27H,5-8,13,18H2,1-4H3.

What are the key properties of 2-(furan-2-ylmethyl)-1-(4-hexoxy-3-methoxyphenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

2-(furan-2-ylmethyl)-1-(4-hexoxy-3-methoxyphenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 515.61 g/mol, XLogP of 6.72, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(furan-2-ylmethyl)-1-(4-hexoxy-3-methoxyphenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18880936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).