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

C31H29Cl2NO5 — CID 18882598

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

7-chloro-2-[(2-chlorophenyl)methyl]-1-(3-methoxy-4-pentoxyphenyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18882598) has the molecular formula C31H29Cl2NO5 and a molecular weight of 566.48 g/mol. Its IUPAC name is 7-chloro-2-[(2-chlorophenyl)methyl]-1-(3-methoxy-4-pentoxyphenyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-chloro-2-[(2-chlorophenyl)methyl]-1-(3-methoxy-4-pentoxyphenyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18882598
• Molecular Formula: C31H29Cl2NO5
• Molecular Weight: 566.48 g/mol
• Exact Mass: 565.14
• IUPAC Name: 7-chloro-2-[(2-chlorophenyl)methyl]-1-(3-methoxy-4-pentoxyphenyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCCOc1ccc(C2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2Cc2ccccc2Cl)cc1OC
• InChI: InChI=1S/C31H29Cl2NO5/c1-4-5-8-13-38-24-12-11-19(15-26(24)37-3)28-27-29(35)21-16-23(33)18(2)14-25(21)39-30(27)31(36)34(28)17-20-9-6-7-10-22(20)32/h6-7,9-12,14-16,28H,4-5,8,13,17H2,1-3H3
• InChIKey: UYCCSHNSFINYBH-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 68.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.48
LogP ≤ 5	7.73
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 7-chloro-2-[(2-chlorophenyl)methyl]-1-(3-methoxy-4-pentoxyphenyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 7-chloro-2-[(2-chlorophenyl)methyl]-1-(3-methoxy-4-pentoxyphenyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18882598) is 7-chloro-2-[(2-chlorophenyl)methyl]-1-(3-methoxy-4-pentoxyphenyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 7-chloro-2-[(2-chlorophenyl)methyl]-1-(3-methoxy-4-pentoxyphenyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCOc1ccc(C2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2Cc2ccccc2Cl)cc1OC.

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

The InChIKey is UYCCSHNSFINYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl2NO5/c1-4-5-8-13-38-24-12-11-19(15-26(24)37-3)28-27-29(35)21-16-23(33)18(2)14-25(21)39-30(27)31(36)34(28)17-20-9-6-7-10-22(20)32/h6-7,9-12,14-16,28H,4-5,8,13,17H2,1-3H3.

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

7-chloro-2-[(2-chlorophenyl)methyl]-1-(3-methoxy-4-pentoxyphenyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 566.48 g/mol, XLogP of 7.73, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-2-[(2-chlorophenyl)methyl]-1-(3-methoxy-4-pentoxyphenyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18882598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).