1-(3-ethoxy-4-pentoxyphenyl)-2-(furan-2-ylmethyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C30H31NO6 — CID 18820078

About 1-(3-ethoxy-4-pentoxyphenyl)-2-(furan-2-ylmethyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(3-ethoxy-4-pentoxyphenyl)-2-(furan-2-ylmethyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18820078) has the molecular formula C30H31NO6 and a molecular weight of 501.58 g/mol. Its IUPAC name is 1-(3-ethoxy-4-pentoxyphenyl)-2-(furan-2-ylmethyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(3-ethoxy-4-pentoxyphenyl)-2-(furan-2-ylmethyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18820078
• Molecular Formula: C30H31NO6
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.22
• IUPAC Name: 1-(3-ethoxy-4-pentoxyphenyl)-2-(furan-2-ylmethyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCCOc1ccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccco2)cc1OCC
• InChI: InChI=1S/C30H31NO6/c1-4-6-7-14-36-24-13-11-20(17-25(24)34-5-2)27-26-28(32)22-16-19(3)10-12-23(22)37-29(26)30(33)31(27)18-21-9-8-15-35-21/h8-13,15-17,27H,4-7,14,18H2,1-3H3
• InChIKey: NXTBOLAFUKBVKS-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 82.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	6.41
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 1-(3-ethoxy-4-pentoxyphenyl)-2-(furan-2-ylmethyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-(3-ethoxy-4-pentoxyphenyl)-2-(furan-2-ylmethyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18820078) is 1-(3-ethoxy-4-pentoxyphenyl)-2-(furan-2-ylmethyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 1-(3-ethoxy-4-pentoxyphenyl)-2-(furan-2-ylmethyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 1-(3-ethoxy-4-pentoxyphenyl)-2-(furan-2-ylmethyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCOc1ccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccco2)cc1OCC.

What is the InChIKey of 1-(3-ethoxy-4-pentoxyphenyl)-2-(furan-2-ylmethyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is NXTBOLAFUKBVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO6/c1-4-6-7-14-36-24-13-11-20(17-25(24)34-5-2)27-26-28(32)22-16-19(3)10-12-23(22)37-29(26)30(33)31(27)18-21-9-8-15-35-21/h8-13,15-17,27H,4-7,14,18H2,1-3H3.

What are the key properties of 1-(3-ethoxy-4-pentoxyphenyl)-2-(furan-2-ylmethyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

1-(3-ethoxy-4-pentoxyphenyl)-2-(furan-2-ylmethyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 501.58 g/mol, XLogP of 6.41, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethoxy-4-pentoxyphenyl)-2-(furan-2-ylmethyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18820078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).