1-(3-methoxy-4-pentoxyphenyl)-6,7-dimethyl-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C33H35NO5 — CID 4706772

About 1-(3-methoxy-4-pentoxyphenyl)-6,7-dimethyl-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(3-methoxy-4-pentoxyphenyl)-6,7-dimethyl-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4706772) has the molecular formula C33H35NO5 and a molecular weight of 525.65 g/mol. Its IUPAC name is 1-(3-methoxy-4-pentoxyphenyl)-6,7-dimethyl-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(3-methoxy-4-pentoxyphenyl)-6,7-dimethyl-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4706772
• Molecular Formula: C33H35NO5
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.25
• IUPAC Name: 1-(3-methoxy-4-pentoxyphenyl)-6,7-dimethyl-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCc2ccccc2)cc1OC
• InChI: InChI=1S/C33H35NO5/c1-5-6-10-17-38-26-14-13-24(20-28(26)37-4)30-29-31(35)25-18-21(2)22(3)19-27(25)39-32(29)33(36)34(30)16-15-23-11-8-7-9-12-23/h7-9,11-14,18-20,30H,5-6,10,15-17H2,1-4H3
• InChIKey: CFXNBOQSTUGIDN-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 68.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	6.78
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-methoxy-4-pentoxyphenyl)-6,7-dimethyl-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-(3-methoxy-4-pentoxyphenyl)-6,7-dimethyl-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4706772) is 1-(3-methoxy-4-pentoxyphenyl)-6,7-dimethyl-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 1-(3-methoxy-4-pentoxyphenyl)-6,7-dimethyl-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCc2ccccc2)cc1OC.

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

The InChIKey is CFXNBOQSTUGIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO5/c1-5-6-10-17-38-26-14-13-24(20-28(26)37-4)30-29-31(35)25-18-21(2)22(3)19-27(25)39-32(29)33(36)34(30)16-15-23-11-8-7-9-12-23/h7-9,11-14,18-20,30H,5-6,10,15-17H2,1-4H3.

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

1-(3-methoxy-4-pentoxyphenyl)-6,7-dimethyl-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 525.65 g/mol, XLogP of 6.78, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methoxy-4-pentoxyphenyl)-6,7-dimethyl-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4706772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).