1-(3-ethoxy-4-pentoxyphenyl)-2-(3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C33H35NO6 — CID 18857165

About 1-(3-ethoxy-4-pentoxyphenyl)-2-(3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(3-ethoxy-4-pentoxyphenyl)-2-(3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18857165) has the molecular formula C33H35NO6 and a molecular weight of 541.64 g/mol. Its IUPAC name is 1-(3-ethoxy-4-pentoxyphenyl)-2-(3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(3-ethoxy-4-pentoxyphenyl)-2-(3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18857165
• Molecular Formula: C33H35NO6
• Molecular Weight: 541.64 g/mol
• Exact Mass: 541.25
• IUPAC Name: 1-(3-ethoxy-4-pentoxyphenyl)-2-(3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2cccc(OC)c2)cc1OCC
• InChI: InChI=1S/C33H35NO6/c1-6-8-9-15-39-26-14-13-22(18-28(26)38-7-2)30-29-31(35)25-16-20(3)21(4)17-27(25)40-32(29)33(36)34(30)23-11-10-12-24(19-23)37-5/h10-14,16-19,30H,6-9,15H2,1-5H3
• InChIKey: BNULIKVVFCUTEE-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 78.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.64
LogP ≤ 5	7.14
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-(3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-(3-ethoxy-4-pentoxyphenyl)-2-(3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18857165) is 1-(3-ethoxy-4-pentoxyphenyl)-2-(3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 1-(3-ethoxy-4-pentoxyphenyl)-2-(3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 1-(3-ethoxy-4-pentoxyphenyl)-2-(3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2cccc(OC)c2)cc1OCC.

What is the InChIKey of 1-(3-ethoxy-4-pentoxyphenyl)-2-(3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is BNULIKVVFCUTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO6/c1-6-8-9-15-39-26-14-13-22(18-28(26)38-7-2)30-29-31(35)25-16-20(3)21(4)17-27(25)40-32(29)33(36)34(30)23-11-10-12-24(19-23)37-5/h10-14,16-19,30H,6-9,15H2,1-5H3.

What are the key properties of 1-(3-ethoxy-4-pentoxyphenyl)-2-(3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

1-(3-ethoxy-4-pentoxyphenyl)-2-(3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 541.64 g/mol, XLogP of 7.14, 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-(3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18857165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).