1-(3-ethoxyphenyl)-6,8-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C27H31NO5 — CID 19108908

About 1-(3-ethoxyphenyl)-6,8-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(3-ethoxyphenyl)-6,8-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 19108908) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is 1-(3-ethoxyphenyl)-6,8-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(3-ethoxyphenyl)-6,8-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 19108908
• Molecular Formula: C27H31NO5
• Molecular Weight: 449.55 g/mol
• Exact Mass: 449.22
• IUPAC Name: 1-(3-ethoxyphenyl)-6,8-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCOc1cccc(C2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2CCCOC(C)C)c1
• InChI: InChI=1S/C27H31NO5/c1-6-31-20-10-7-9-19(15-20)24-23-25(29)22-18(5)13-17(4)14-21(22)33-26(23)27(30)28(24)11-8-12-32-16(2)3/h7,9-10,13-16,24H,6,8,11-12H2,1-5H3
• InChIKey: FXIYLFOMXYKSCT-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 68.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.55
LogP ≤ 5	5.17
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-(3-ethoxyphenyl)-6,8-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-(3-ethoxyphenyl)-6,8-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 19108908) is 1-(3-ethoxyphenyl)-6,8-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 1-(3-ethoxyphenyl)-6,8-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 1-(3-ethoxyphenyl)-6,8-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCOc1cccc(C2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2CCCOC(C)C)c1.

What is the InChIKey of 1-(3-ethoxyphenyl)-6,8-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is FXIYLFOMXYKSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO5/c1-6-31-20-10-7-9-19(15-20)24-23-25(29)22-18(5)13-17(4)14-21(22)33-26(23)27(30)28(24)11-8-12-32-16(2)3/h7,9-10,13-16,24H,6,8,11-12H2,1-5H3.

What are the key properties of 1-(3-ethoxyphenyl)-6,8-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

1-(3-ethoxyphenyl)-6,8-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 449.55 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethoxyphenyl)-6,8-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 19108908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).