2-(1,1-dioxothiolan-3-yl)-1-(3-methoxy-4-prop-2-enoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C27H27NO7S — CID 19120621

About 2-(1,1-dioxothiolan-3-yl)-1-(3-methoxy-4-prop-2-enoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(1,1-dioxothiolan-3-yl)-1-(3-methoxy-4-prop-2-enoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 19120621) has the molecular formula C27H27NO7S and a molecular weight of 509.58 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-1-(3-methoxy-4-prop-2-enoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 2-(1,1-dioxothiolan-3-yl)-1-(3-methoxy-4-prop-2-enoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 19120621
• Molecular Formula: C27H27NO7S
• Molecular Weight: 509.58 g/mol
• Exact Mass: 509.15
• IUPAC Name: 2-(1,1-dioxothiolan-3-yl)-1-(3-methoxy-4-prop-2-enoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: C=CCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2C2CCS(=O)(=O)C2)cc1OC
• InChI: InChI=1S/C27H27NO7S/c1-5-9-34-20-7-6-17(13-22(20)33-4)24-23-25(29)19-11-15(2)16(3)12-21(19)35-26(23)27(30)28(24)18-8-10-36(31,32)14-18/h5-7,11-13,18,24H,1,8-10,14H2,2-4H3
• InChIKey: FHKZMYHTVSPFQR-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 103.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.58
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-(3-methoxy-4-prop-2-enoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-(3-methoxy-4-prop-2-enoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 19120621) is 2-(1,1-dioxothiolan-3-yl)-1-(3-methoxy-4-prop-2-enoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-1-(3-methoxy-4-prop-2-enoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-1-(3-methoxy-4-prop-2-enoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is C=CCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2C2CCS(=O)(=O)C2)cc1OC.

What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-1-(3-methoxy-4-prop-2-enoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is FHKZMYHTVSPFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO7S/c1-5-9-34-20-7-6-17(13-22(20)33-4)24-23-25(29)19-11-15(2)16(3)12-21(19)35-26(23)27(30)28(24)18-8-10-36(31,32)14-18/h5-7,11-13,18,24H,1,8-10,14H2,2-4H3.

What are the key properties of 2-(1,1-dioxothiolan-3-yl)-1-(3-methoxy-4-prop-2-enoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

2-(1,1-dioxothiolan-3-yl)-1-(3-methoxy-4-prop-2-enoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 509.58 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,1-dioxothiolan-3-yl)-1-(3-methoxy-4-prop-2-enoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 19120621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).