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

C29H35NO5 — CID 19108890

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

1-(3-butoxyphenyl)-6,8-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 19108890) has the molecular formula C29H35NO5 and a molecular weight of 477.60 g/mol. Its IUPAC name is 1-(3-butoxyphenyl)-6,8-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(3-butoxyphenyl)-6,8-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 19108890
• Molecular Formula: C29H35NO5
• Molecular Weight: 477.60 g/mol
• Exact Mass: 477.25
• IUPAC Name: 1-(3-butoxyphenyl)-6,8-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCOc1cccc(C2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2CCCOC(C)C)c1
• InChI: InChI=1S/C29H35NO5/c1-6-7-13-34-22-11-8-10-21(17-22)26-25-27(31)24-20(5)15-19(4)16-23(24)35-28(25)29(32)30(26)12-9-14-33-18(2)3/h8,10-11,15-18,26H,6-7,9,12-14H2,1-5H3
• InChIKey: WBBAPRVYMXUMGW-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 68.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.60
LogP ≤ 5	5.95
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-butoxyphenyl)-6,8-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-(3-butoxyphenyl)-6,8-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 19108890) is 1-(3-butoxyphenyl)-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-butoxyphenyl)-6,8-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 1-(3-butoxyphenyl)-6,8-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1cccc(C2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2CCCOC(C)C)c1.

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

The InChIKey is WBBAPRVYMXUMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO5/c1-6-7-13-34-22-11-8-10-21(17-22)26-25-27(31)24-20(5)15-19(4)16-23(24)35-28(25)29(32)30(26)12-9-14-33-18(2)3/h8,10-11,15-18,26H,6-7,9,12-14H2,1-5H3.

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

1-(3-butoxyphenyl)-6,8-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 477.60 g/mol, XLogP of 5.95, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-butoxyphenyl)-6,8-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 19108890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).