1-(4-butoxy-3-methoxyphenyl)-2-[(4-chlorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

C29H26ClNO5 — CID 19113956

About 1-(4-butoxy-3-methoxyphenyl)-2-[(4-chlorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(4-butoxy-3-methoxyphenyl)-2-[(4-chlorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 19113956) has the molecular formula C29H26ClNO5 and a molecular weight of 503.98 g/mol. Its IUPAC name is 1-(4-butoxy-3-methoxyphenyl)-2-[(4-chlorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(4-butoxy-3-methoxyphenyl)-2-[(4-chlorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 19113956
• Molecular Formula: C29H26ClNO5
• Molecular Weight: 503.98 g/mol
• Exact Mass: 503.15
• IUPAC Name: 1-(4-butoxy-3-methoxyphenyl)-2-[(4-chlorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc(Cl)cc2)cc1OC
• InChI: InChI=1S/C29H26ClNO5/c1-3-4-15-35-23-14-11-19(16-24(23)34-2)26-25-27(32)21-7-5-6-8-22(21)36-28(25)29(33)31(26)17-18-9-12-20(30)13-10-18/h5-14,16,26H,3-4,15,17H2,1-2H3
• InChIKey: UGQJEWSMUZRCBY-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 68.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.98
LogP ≤ 5	6.38
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-(4-butoxy-3-methoxyphenyl)-2-[(4-chlorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-(4-butoxy-3-methoxyphenyl)-2-[(4-chlorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 19113956) is 1-(4-butoxy-3-methoxyphenyl)-2-[(4-chlorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 1-(4-butoxy-3-methoxyphenyl)-2-[(4-chlorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 1-(4-butoxy-3-methoxyphenyl)-2-[(4-chlorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc(Cl)cc2)cc1OC.

What is the InChIKey of 1-(4-butoxy-3-methoxyphenyl)-2-[(4-chlorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is UGQJEWSMUZRCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClNO5/c1-3-4-15-35-23-14-11-19(16-24(23)34-2)26-25-27(32)21-7-5-6-8-22(21)36-28(25)29(33)31(26)17-18-9-12-20(30)13-10-18/h5-14,16,26H,3-4,15,17H2,1-2H3.

What are the key properties of 1-(4-butoxy-3-methoxyphenyl)-2-[(4-chlorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

1-(4-butoxy-3-methoxyphenyl)-2-[(4-chlorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 503.98 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-butoxy-3-methoxyphenyl)-2-[(4-chlorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 19113956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).