1-(3-ethoxy-4-pentoxyphenyl)-2-(4-ethylphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C33H35NO5 — CID 18858160

About 1-(3-ethoxy-4-pentoxyphenyl)-2-(4-ethylphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(3-ethoxy-4-pentoxyphenyl)-2-(4-ethylphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18858160) has the molecular formula C33H35NO5 and a molecular weight of 525.65 g/mol. Its IUPAC name is 1-(3-ethoxy-4-pentoxyphenyl)-2-(4-ethylphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(3-ethoxy-4-pentoxyphenyl)-2-(4-ethylphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18858160
• Molecular Formula: C33H35NO5
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.25
• IUPAC Name: 1-(3-ethoxy-4-pentoxyphenyl)-2-(4-ethylphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCCOc1ccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2ccc(CC)cc2)cc1OCC
• InChI: InChI=1S/C33H35NO5/c1-5-8-9-18-38-27-17-13-23(20-28(27)37-7-3)30-29-31(35)25-19-21(4)10-16-26(25)39-32(29)33(36)34(30)24-14-11-22(6-2)12-15-24/h10-17,19-20,30H,5-9,18H2,1-4H3
• InChIKey: LNPXQDMQJHASJF-UHFFFAOYSA-N
• XLogP: 7.38
• 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	7.38
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-ethoxy-4-pentoxyphenyl)-2-(4-ethylphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-(3-ethoxy-4-pentoxyphenyl)-2-(4-ethylphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18858160) is 1-(3-ethoxy-4-pentoxyphenyl)-2-(4-ethylphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 1-(3-ethoxy-4-pentoxyphenyl)-2-(4-ethylphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 1-(3-ethoxy-4-pentoxyphenyl)-2-(4-ethylphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCOc1ccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2ccc(CC)cc2)cc1OCC.

What is the InChIKey of 1-(3-ethoxy-4-pentoxyphenyl)-2-(4-ethylphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is LNPXQDMQJHASJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO5/c1-5-8-9-18-38-27-17-13-23(20-28(27)37-7-3)30-29-31(35)25-19-21(4)10-16-26(25)39-32(29)33(36)34(30)24-14-11-22(6-2)12-15-24/h10-17,19-20,30H,5-9,18H2,1-4H3.

What are the key properties of 1-(3-ethoxy-4-pentoxyphenyl)-2-(4-ethylphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

1-(3-ethoxy-4-pentoxyphenyl)-2-(4-ethylphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 525.65 g/mol, XLogP of 7.38, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethoxy-4-pentoxyphenyl)-2-(4-ethylphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18858160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).