2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C29H25NO5 — CID 4134354

About 2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4134354) has the molecular formula C29H25NO5 and a molecular weight of 467.52 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4134354
• Molecular Formula: C29H25NO5
• Molecular Weight: 467.52 g/mol
• Exact Mass: 467.17
• IUPAC Name: 2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: Cc1ccc2oc3c(c(=O)c2c1)C(c1ccc(C(C)C)cc1)N(Cc1ccc2c(c1)OCO2)C3=O
• InChI: InChI=1S/C29H25NO5/c1-16(2)19-6-8-20(9-7-19)26-25-27(31)21-12-17(3)4-10-22(21)35-28(25)29(32)30(26)14-18-5-11-23-24(13-18)34-15-33-23/h4-13,16,26H,14-15H2,1-3H3
• InChIKey: HXZUMJFZRAHUFR-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 68.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.52
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4134354) is 2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is Cc1ccc2oc3c(c(=O)c2c1)C(c1ccc(C(C)C)cc1)N(Cc1ccc2c(c1)OCO2)C3=O.

What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is HXZUMJFZRAHUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO5/c1-16(2)19-6-8-20(9-7-19)26-25-27(31)21-12-17(3)4-10-22(21)35-28(25)29(32)30(26)14-18-5-11-23-24(13-18)34-15-33-23/h4-13,16,26H,14-15H2,1-3H3.

What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 467.52 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4134354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).