1-(4-tert-butylphenyl)-2-(3-methoxypropyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C27H31NO4 — CID 18890746

About 1-(4-tert-butylphenyl)-2-(3-methoxypropyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(4-tert-butylphenyl)-2-(3-methoxypropyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18890746) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-(3-methoxypropyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(4-tert-butylphenyl)-2-(3-methoxypropyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18890746
• Molecular Formula: C27H31NO4
• Molecular Weight: 433.55 g/mol
• Exact Mass: 433.23
• IUPAC Name: 1-(4-tert-butylphenyl)-2-(3-methoxypropyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: COCCCN1C(=O)c2oc3cc(C)cc(C)c3c(=O)c2C1c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C27H31NO4/c1-16-14-17(2)21-20(15-16)32-25-22(24(21)29)23(28(26(25)30)12-7-13-31-6)18-8-10-19(11-9-18)27(3,4)5/h8-11,14-15,23H,7,12-13H2,1-6H3
• InChIKey: PJWSFEIWXNCLPZ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 59.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.55
LogP ≤ 5	5.29
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)-2-(3-methoxypropyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-(4-tert-butylphenyl)-2-(3-methoxypropyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18890746) is 1-(4-tert-butylphenyl)-2-(3-methoxypropyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 1-(4-tert-butylphenyl)-2-(3-methoxypropyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 1-(4-tert-butylphenyl)-2-(3-methoxypropyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is COCCCN1C(=O)c2oc3cc(C)cc(C)c3c(=O)c2C1c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 1-(4-tert-butylphenyl)-2-(3-methoxypropyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is PJWSFEIWXNCLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO4/c1-16-14-17(2)21-20(15-16)32-25-22(24(21)29)23(28(26(25)30)12-7-13-31-6)18-8-10-19(11-9-18)27(3,4)5/h8-11,14-15,23H,7,12-13H2,1-6H3.

What are the key properties of 1-(4-tert-butylphenyl)-2-(3-methoxypropyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

1-(4-tert-butylphenyl)-2-(3-methoxypropyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 433.55 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butylphenyl)-2-(3-methoxypropyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18890746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).