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

C27H22ClNO4 — CID 18882526

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

2-benzyl-7-chloro-1-(3-ethoxyphenyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18882526) has the molecular formula C27H22ClNO4 and a molecular weight of 459.93 g/mol. Its IUPAC name is 2-benzyl-7-chloro-1-(3-ethoxyphenyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 2-benzyl-7-chloro-1-(3-ethoxyphenyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18882526
• Molecular Formula: C27H22ClNO4
• Molecular Weight: 459.93 g/mol
• Exact Mass: 459.12
• IUPAC Name: 2-benzyl-7-chloro-1-(3-ethoxyphenyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCOc1cccc(C2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2Cc2ccccc2)c1
• InChI: InChI=1S/C27H22ClNO4/c1-3-32-19-11-7-10-18(13-19)24-23-25(30)20-14-21(28)16(2)12-22(20)33-26(23)27(31)29(24)15-17-8-5-4-6-9-17/h4-14,24H,3,15H2,1-2H3
• InChIKey: XKUFTPLXLZVVHP-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 59.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.93
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-chloro-1-(3-ethoxyphenyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 2-benzyl-7-chloro-1-(3-ethoxyphenyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18882526) is 2-benzyl-7-chloro-1-(3-ethoxyphenyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 2-benzyl-7-chloro-1-(3-ethoxyphenyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCOc1cccc(C2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2Cc2ccccc2)c1.

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

The InChIKey is XKUFTPLXLZVVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClNO4/c1-3-32-19-11-7-10-18(13-19)24-23-25(30)20-14-21(28)16(2)12-22(20)33-26(23)27(31)29(24)15-17-8-5-4-6-9-17/h4-14,24H,3,15H2,1-2H3.

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

2-benzyl-7-chloro-1-(3-ethoxyphenyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 459.93 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-7-chloro-1-(3-ethoxyphenyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18882526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).