2-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C30H25NO7 — CID 5144807

About 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 5144807) has the molecular formula C30H25NO7 and a molecular weight of 511.53 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 5144807
• Molecular Formula: C30H25NO7
• Molecular Weight: 511.53 g/mol
• Exact Mass: 511.16
• IUPAC Name: 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: C=CCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1OCC
• InChI: InChI=1S/C30H25NO7/c1-3-13-35-22-12-10-19(15-25(22)34-4-2)27-26-28(32)20-7-5-6-8-21(20)38-29(26)30(33)31(27)16-18-9-11-23-24(14-18)37-17-36-23/h3,5-12,14-15,27H,1,4,13,16-17H2,2H3
• InChIKey: HFUFZTNHIAKCSF-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 87.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.53
LogP ≤ 5	5.23
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-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 5144807) is 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is C=CCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1OCC.

What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is HFUFZTNHIAKCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25NO7/c1-3-13-35-22-12-10-19(15-25(22)34-4-2)27-26-28(32)20-7-5-6-8-21(20)38-29(26)30(33)31(27)16-18-9-11-23-24(14-18)37-17-36-23/h3,5-12,14-15,27H,1,4,13,16-17H2,2H3.

What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

2-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 511.53 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 5144807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).