6,8-dimethyl-1-(3-prop-2-enoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C28H24N2O4 — CID 19108871

About 6,8-dimethyl-1-(3-prop-2-enoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

6,8-dimethyl-1-(3-prop-2-enoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 19108871) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is 6,8-dimethyl-1-(3-prop-2-enoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 6,8-dimethyl-1-(3-prop-2-enoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 19108871
• Molecular Formula: C28H24N2O4
• Molecular Weight: 452.51 g/mol
• Exact Mass: 452.17
• IUPAC Name: 6,8-dimethyl-1-(3-prop-2-enoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: C=CCOc1cccc(C2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2Cc2cccnc2)c1
• InChI: InChI=1S/C28H24N2O4/c1-4-11-33-21-9-5-8-20(14-21)25-24-26(31)23-18(3)12-17(2)13-22(23)34-27(24)28(32)30(25)16-19-7-6-10-29-15-19/h4-10,12-15,25H,1,11,16H2,2-3H3
• InChIKey: MBXAXRMEBOLAQM-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 72.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.51
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-1-(3-prop-2-enoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 6,8-dimethyl-1-(3-prop-2-enoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 19108871) is 6,8-dimethyl-1-(3-prop-2-enoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 6,8-dimethyl-1-(3-prop-2-enoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 6,8-dimethyl-1-(3-prop-2-enoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is C=CCOc1cccc(C2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2Cc2cccnc2)c1.

What is the InChIKey of 6,8-dimethyl-1-(3-prop-2-enoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is MBXAXRMEBOLAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O4/c1-4-11-33-21-9-5-8-20(14-21)25-24-26(31)23-18(3)12-17(2)13-22(23)34-27(24)28(32)30(25)16-19-7-6-10-29-15-19/h4-10,12-15,25H,1,11,16H2,2-3H3.

What are the key properties of 6,8-dimethyl-1-(3-prop-2-enoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

6,8-dimethyl-1-(3-prop-2-enoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 452.51 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6,8-dimethyl-1-(3-prop-2-enoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 19108871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).