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

C28H26ClNO5 — CID 18882470

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

7-chloro-2-(furan-2-ylmethyl)-6-methyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18882470) has the molecular formula C28H26ClNO5 and a molecular weight of 491.97 g/mol. Its IUPAC name is 7-chloro-2-(furan-2-ylmethyl)-6-methyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-chloro-2-(furan-2-ylmethyl)-6-methyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18882470
• Molecular Formula: C28H26ClNO5
• Molecular Weight: 491.97 g/mol
• Exact Mass: 491.15
• IUPAC Name: 7-chloro-2-(furan-2-ylmethyl)-6-methyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCCOc1ccc(C2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2Cc2ccco2)cc1
• InChI: InChI=1S/C28H26ClNO5/c1-3-4-5-12-33-19-10-8-18(9-11-19)25-24-26(31)21-15-22(29)17(2)14-23(21)35-27(24)28(32)30(25)16-20-7-6-13-34-20/h6-11,13-15,25H,3-5,12,16H2,1-2H3
• InChIKey: VGWQPGVRFNFCKI-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 72.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.97
LogP ≤ 5	6.66
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-(furan-2-ylmethyl)-6-methyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 7-chloro-2-(furan-2-ylmethyl)-6-methyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18882470) is 7-chloro-2-(furan-2-ylmethyl)-6-methyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 7-chloro-2-(furan-2-ylmethyl)-6-methyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCOc1ccc(C2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2Cc2ccco2)cc1.

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

The InChIKey is VGWQPGVRFNFCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClNO5/c1-3-4-5-12-33-19-10-8-18(9-11-19)25-24-26(31)21-15-22(29)17(2)14-23(21)35-27(24)28(32)30(25)16-20-7-6-13-34-20/h6-11,13-15,25H,3-5,12,16H2,1-2H3.

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

7-chloro-2-(furan-2-ylmethyl)-6-methyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 491.97 g/mol, XLogP of 6.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-2-(furan-2-ylmethyl)-6-methyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18882470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).