2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C28H23NO6 — CID 18810840

About 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18810840) has the molecular formula C28H23NO6 and a molecular weight of 469.49 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18810840
• Molecular Formula: C28H23NO6
• Molecular Weight: 469.49 g/mol
• Exact Mass: 469.15
• IUPAC Name: 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: COc1cccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)c1
• InChI: InChI=1S/C28H23NO6/c1-15-9-20-22(10-16(15)2)35-27-24(26(20)30)25(18-5-4-6-19(12-18)32-3)29(28(27)31)13-17-7-8-21-23(11-17)34-14-33-21/h4-12,25H,13-14H2,1-3H3
• InChIKey: GGQURUJWJHVKHU-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 78.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.49
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18810840) is 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1cccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)c1.

What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is GGQURUJWJHVKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO6/c1-15-9-20-22(10-16(15)2)35-27-24(26(20)30)25(18-5-4-6-19(12-18)32-3)29(28(27)31)13-17-7-8-21-23(11-17)34-14-33-21/h4-12,25H,13-14H2,1-3H3.

What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 469.49 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18810840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).