1-(4-hexoxyphenyl)-6,7-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C31H39NO5 — CID 18820520

About 1-(4-hexoxyphenyl)-6,7-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(4-hexoxyphenyl)-6,7-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18820520) has the molecular formula C31H39NO5 and a molecular weight of 505.66 g/mol. Its IUPAC name is 1-(4-hexoxyphenyl)-6,7-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(4-hexoxyphenyl)-6,7-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18820520
• Molecular Formula: C31H39NO5
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.28
• IUPAC Name: 1-(4-hexoxyphenyl)-6,7-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCCCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCOC(C)C)cc1
• InChI: InChI=1S/C31H39NO5/c1-6-7-8-9-16-36-24-13-11-23(12-14-24)28-27-29(33)25-18-21(4)22(5)19-26(25)37-30(27)31(34)32(28)15-10-17-35-20(2)3/h11-14,18-20,28H,6-10,15-17H2,1-5H3
• InChIKey: DUQFJCVGAHAHBJ-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 68.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	6.73
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-hexoxyphenyl)-6,7-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-(4-hexoxyphenyl)-6,7-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18820520) is 1-(4-hexoxyphenyl)-6,7-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 1-(4-hexoxyphenyl)-6,7-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCOC(C)C)cc1.

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

The InChIKey is DUQFJCVGAHAHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO5/c1-6-7-8-9-16-36-24-13-11-23(12-14-24)28-27-29(33)25-18-21(4)22(5)19-26(25)37-30(27)31(34)32(28)15-10-17-35-20(2)3/h11-14,18-20,28H,6-10,15-17H2,1-5H3.

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

1-(4-hexoxyphenyl)-6,7-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 505.66 g/mol, XLogP of 6.73, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-hexoxyphenyl)-6,7-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18820520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).