1-(4-tert-butylphenyl)-7-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C28H33NO4 — CID 5006500

About 1-(4-tert-butylphenyl)-7-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(4-tert-butylphenyl)-7-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 5006500) has the molecular formula C28H33NO4 and a molecular weight of 447.58 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-7-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(4-tert-butylphenyl)-7-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 5006500
• Molecular Formula: C28H33NO4
• Molecular Weight: 447.58 g/mol
• Exact Mass: 447.24
• IUPAC Name: 1-(4-tert-butylphenyl)-7-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: Cc1ccc2oc3c(c(=O)c2c1)C(c1ccc(C(C)(C)C)cc1)N(CCCOC(C)C)C3=O
• InChI: InChI=1S/C28H33NO4/c1-17(2)32-15-7-14-29-24(19-9-11-20(12-10-19)28(4,5)6)23-25(30)21-16-18(3)8-13-22(21)33-26(23)27(29)31/h8-13,16-17,24H,7,14-15H2,1-6H3
• InChIKey: XCSOXBHEYUGDMD-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 59.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.58
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-7-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-(4-tert-butylphenyl)-7-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 5006500) is 1-(4-tert-butylphenyl)-7-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 1-(4-tert-butylphenyl)-7-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is Cc1ccc2oc3c(c(=O)c2c1)C(c1ccc(C(C)(C)C)cc1)N(CCCOC(C)C)C3=O.

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

The InChIKey is XCSOXBHEYUGDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO4/c1-17(2)32-15-7-14-29-24(19-9-11-20(12-10-19)28(4,5)6)23-25(30)21-16-18(3)8-13-22(21)33-26(23)27(29)31/h8-13,16-17,24H,7,14-15H2,1-6H3.

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

1-(4-tert-butylphenyl)-7-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 447.58 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butylphenyl)-7-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 5006500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).