1-(4-butoxy-3-ethoxyphenyl)-7-chloro-6-methyl-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C27H30ClNO5 — CID 18882288

About 1-(4-butoxy-3-ethoxyphenyl)-7-chloro-6-methyl-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(4-butoxy-3-ethoxyphenyl)-7-chloro-6-methyl-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18882288) has the molecular formula C27H30ClNO5 and a molecular weight of 483.99 g/mol. Its IUPAC name is 1-(4-butoxy-3-ethoxyphenyl)-7-chloro-6-methyl-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(4-butoxy-3-ethoxyphenyl)-7-chloro-6-methyl-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18882288
• Molecular Formula: C27H30ClNO5
• Molecular Weight: 483.99 g/mol
• Exact Mass: 483.18
• IUPAC Name: 1-(4-butoxy-3-ethoxyphenyl)-7-chloro-6-methyl-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCOc1ccc(C2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2CCC)cc1OCC
• InChI: InChI=1S/C27H30ClNO5/c1-5-8-12-33-20-10-9-17(14-22(20)32-7-3)24-23-25(30)18-15-19(28)16(4)13-21(18)34-26(23)27(31)29(24)11-6-2/h9-10,13-15,24H,5-8,11-12H2,1-4H3
• InChIKey: JUBBVQKMWCFICS-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 68.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.99
LogP ≤ 5	6.29
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-(4-butoxy-3-ethoxyphenyl)-7-chloro-6-methyl-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-(4-butoxy-3-ethoxyphenyl)-7-chloro-6-methyl-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18882288) is 1-(4-butoxy-3-ethoxyphenyl)-7-chloro-6-methyl-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 1-(4-butoxy-3-ethoxyphenyl)-7-chloro-6-methyl-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 1-(4-butoxy-3-ethoxyphenyl)-7-chloro-6-methyl-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1ccc(C2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2CCC)cc1OCC.

What is the InChIKey of 1-(4-butoxy-3-ethoxyphenyl)-7-chloro-6-methyl-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is JUBBVQKMWCFICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClNO5/c1-5-8-12-33-20-10-9-17(14-22(20)32-7-3)24-23-25(30)18-15-19(28)16(4)13-21(18)34-26(23)27(31)29(24)11-6-2/h9-10,13-15,24H,5-8,11-12H2,1-4H3.

What are the key properties of 1-(4-butoxy-3-ethoxyphenyl)-7-chloro-6-methyl-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

1-(4-butoxy-3-ethoxyphenyl)-7-chloro-6-methyl-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 483.99 g/mol, XLogP of 6.29, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-butoxy-3-ethoxyphenyl)-7-chloro-6-methyl-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18882288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).