7-chloro-2-(1,1-dioxothiolan-3-yl)-1-(4-ethoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C24H22ClNO7S — CID 19120471

About 7-chloro-2-(1,1-dioxothiolan-3-yl)-1-(4-ethoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-chloro-2-(1,1-dioxothiolan-3-yl)-1-(4-ethoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 19120471) has the molecular formula C24H22ClNO7S and a molecular weight of 503.96 g/mol. Its IUPAC name is 7-chloro-2-(1,1-dioxothiolan-3-yl)-1-(4-ethoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-chloro-2-(1,1-dioxothiolan-3-yl)-1-(4-ethoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 19120471
• Molecular Formula: C24H22ClNO7S
• Molecular Weight: 503.96 g/mol
• Exact Mass: 503.08
• IUPAC Name: 7-chloro-2-(1,1-dioxothiolan-3-yl)-1-(4-ethoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCOc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2C2CCS(=O)(=O)C2)cc1OC
• InChI: InChI=1S/C24H22ClNO7S/c1-3-32-18-6-4-13(10-19(18)31-2)21-20-22(27)16-11-14(25)5-7-17(16)33-23(20)24(28)26(21)15-8-9-34(29,30)12-15/h4-7,10-11,15,21H,3,8-9,12H2,1-2H3
• InChIKey: XAPWYRDHHOGFTF-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 103.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.96
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(1,1-dioxothiolan-3-yl)-1-(4-ethoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 7-chloro-2-(1,1-dioxothiolan-3-yl)-1-(4-ethoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 19120471) is 7-chloro-2-(1,1-dioxothiolan-3-yl)-1-(4-ethoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 7-chloro-2-(1,1-dioxothiolan-3-yl)-1-(4-ethoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 7-chloro-2-(1,1-dioxothiolan-3-yl)-1-(4-ethoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCOc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2C2CCS(=O)(=O)C2)cc1OC.

What is the InChIKey of 7-chloro-2-(1,1-dioxothiolan-3-yl)-1-(4-ethoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is XAPWYRDHHOGFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO7S/c1-3-32-18-6-4-13(10-19(18)31-2)21-20-22(27)16-11-14(25)5-7-17(16)33-23(20)24(28)26(21)15-8-9-34(29,30)12-15/h4-7,10-11,15,21H,3,8-9,12H2,1-2H3.

What are the key properties of 7-chloro-2-(1,1-dioxothiolan-3-yl)-1-(4-ethoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

7-chloro-2-(1,1-dioxothiolan-3-yl)-1-(4-ethoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 503.96 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-2-(1,1-dioxothiolan-3-yl)-1-(4-ethoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 19120471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).