2-(1,3-benzodioxol-5-ylmethyl)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C33H33NO7 — CID 18810868

About 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(1,3-benzodioxol-5-ylmethyl)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18810868) has the molecular formula C33H33NO7 and a molecular weight of 555.63 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18810868
• Molecular Formula: C33H33NO7
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.23
• IUPAC Name: 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: COc1cc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)ccc1OCCC(C)C
• InChI: InChI=1S/C33H33NO7/c1-18(2)10-11-38-24-9-7-22(15-27(24)37-5)30-29-31(35)23-12-19(3)20(4)13-26(23)41-32(29)33(36)34(30)16-21-6-8-25-28(14-21)40-17-39-25/h6-9,12-15,18,30H,10-11,16-17H2,1-5H3
• InChIKey: YRODUUBXZPNYAN-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 87.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18810868) is 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-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-methoxy-4-(3-methylbutoxy)phenyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1cc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)ccc1OCCC(C)C.

What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is YRODUUBXZPNYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO7/c1-18(2)10-11-38-24-9-7-22(15-27(24)37-5)30-29-31(35)23-12-19(3)20(4)13-26(23)41-32(29)33(36)34(30)16-21-6-8-25-28(14-21)40-17-39-25/h6-9,12-15,18,30H,10-11,16-17H2,1-5H3.

What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

2-(1,3-benzodioxol-5-ylmethyl)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 555.63 g/mol, XLogP of 6.32, 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-methoxy-4-(3-methylbutoxy)phenyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18810868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).