7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(3-methoxypropyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C27H28ClNO6 — CID 18882237

About 7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(3-methoxypropyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(3-methoxypropyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18882237) has the molecular formula C27H28ClNO6 and a molecular weight of 497.98 g/mol. Its IUPAC name is 7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(3-methoxypropyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(3-methoxypropyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18882237
• Molecular Formula: C27H28ClNO6
• Molecular Weight: 497.98 g/mol
• Exact Mass: 497.16
• IUPAC Name: 7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(3-methoxypropyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: C=CCOc1ccc(C2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2CCCOC)cc1OCC
• InChI: InChI=1S/C27H28ClNO6/c1-5-11-34-20-9-8-17(14-22(20)33-6-2)24-23-25(30)18-15-19(28)16(3)13-21(18)35-26(23)27(31)29(24)10-7-12-32-4/h5,8-9,13-15,24H,1,6-7,10-12H2,2-4H3
• InChIKey: PXXQGHLHQZXIJO-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 78.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.98
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(3-methoxypropyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(3-methoxypropyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18882237) is 7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(3-methoxypropyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(3-methoxypropyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(3-methoxypropyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is C=CCOc1ccc(C2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2CCCOC)cc1OCC.

What is the InChIKey of 7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(3-methoxypropyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is PXXQGHLHQZXIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClNO6/c1-5-11-34-20-9-8-17(14-22(20)33-6-2)24-23-25(30)18-15-19(28)16(3)13-21(18)35-26(23)27(31)29(24)10-7-12-32-4/h5,8-9,13-15,24H,1,6-7,10-12H2,2-4H3.

What are the key properties of 7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(3-methoxypropyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(3-methoxypropyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 497.98 g/mol, XLogP of 5.30, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(3-methoxypropyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18882237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).