1-(4-butoxy-3-ethoxyphenyl)-6,7-dimethyl-2-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C31H31NO5 — CID 18857130

About 1-(4-butoxy-3-ethoxyphenyl)-6,7-dimethyl-2-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(4-butoxy-3-ethoxyphenyl)-6,7-dimethyl-2-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18857130) has the molecular formula C31H31NO5 and a molecular weight of 497.59 g/mol. Its IUPAC name is 1-(4-butoxy-3-ethoxyphenyl)-6,7-dimethyl-2-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(4-butoxy-3-ethoxyphenyl)-6,7-dimethyl-2-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18857130
• Molecular Formula: C31H31NO5
• Molecular Weight: 497.59 g/mol
• Exact Mass: 497.22
• IUPAC Name: 1-(4-butoxy-3-ethoxyphenyl)-6,7-dimethyl-2-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2ccccc2)cc1OCC
• InChI: InChI=1S/C31H31NO5/c1-5-7-15-36-24-14-13-21(18-26(24)35-6-2)28-27-29(33)23-16-19(3)20(4)17-25(23)37-30(27)31(34)32(28)22-11-9-8-10-12-22/h8-14,16-18,28H,5-7,15H2,1-4H3
• InChIKey: JNEJUFCKEIDUJX-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 68.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.59
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxy-3-ethoxyphenyl)-6,7-dimethyl-2-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-(4-butoxy-3-ethoxyphenyl)-6,7-dimethyl-2-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18857130) is 1-(4-butoxy-3-ethoxyphenyl)-6,7-dimethyl-2-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 1-(4-butoxy-3-ethoxyphenyl)-6,7-dimethyl-2-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2ccccc2)cc1OCC.

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

The InChIKey is JNEJUFCKEIDUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO5/c1-5-7-15-36-24-14-13-21(18-26(24)35-6-2)28-27-29(33)23-16-19(3)20(4)17-25(23)37-30(27)31(34)32(28)22-11-9-8-10-12-22/h8-14,16-18,28H,5-7,15H2,1-4H3.

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

1-(4-butoxy-3-ethoxyphenyl)-6,7-dimethyl-2-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 497.59 g/mol, XLogP of 6.74, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-butoxy-3-ethoxyphenyl)-6,7-dimethyl-2-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18857130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).