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

C31H29NO7 — CID 5144798

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

2-(1,3-benzodioxol-5-ylmethyl)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 5144798) has the molecular formula C31H29NO7 and a molecular weight of 527.57 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-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]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 5144798
• Molecular Formula: C31H29NO7
• Molecular Weight: 527.57 g/mol
• Exact Mass: 527.19
• IUPAC Name: 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: COc1cc(C2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)ccc1OCCC(C)C
• InChI: InChI=1S/C31H29NO7/c1-18(2)12-13-36-23-11-9-20(15-25(23)35-3)28-27-29(33)21-6-4-5-7-22(21)39-30(27)31(34)32(28)16-19-8-10-24-26(14-19)38-17-37-24/h4-11,14-15,18,28H,12-13,16-17H2,1-3H3
• InChIKey: UIVLUUYGNKRBPD-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 87.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.57
LogP ≤ 5	5.70
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]-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]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 5144798) is 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-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]-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]-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1cc(C2c3c(oc4ccccc4c3=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]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is UIVLUUYGNKRBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO7/c1-18(2)12-13-36-23-11-9-20(15-25(23)35-3)28-27-29(33)21-6-4-5-7-22(21)39-30(27)31(34)32(28)16-19-8-10-24-26(14-19)38-17-37-24/h4-11,14-15,18,28H,12-13,16-17H2,1-3H3.

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

2-(1,3-benzodioxol-5-ylmethyl)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 527.57 g/mol, XLogP of 5.70, 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]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 5144798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).