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

C30H35NO6 — CID 18820433

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

1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,7-dimethyl-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18820433) has the molecular formula C30H35NO6 and a molecular weight of 505.61 g/mol. Its IUPAC name is 1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,7-dimethyl-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,7-dimethyl-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18820433
• Molecular Formula: C30H35NO6
• Molecular Weight: 505.61 g/mol
• Exact Mass: 505.25
• IUPAC Name: 1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,7-dimethyl-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: COc1cc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CC2CCCO2)ccc1OCCC(C)C
• InChI: InChI=1S/C30H35NO6/c1-17(2)10-12-36-23-9-8-20(15-25(23)34-5)27-26-28(32)22-13-18(3)19(4)14-24(22)37-29(26)30(33)31(27)16-21-7-6-11-35-21/h8-9,13-15,17,21,27H,6-7,10-12,16H2,1-5H3
• InChIKey: OCDFKJLESAHZBM-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 78.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.61
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,7-dimethyl-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18820433) is 1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,7-dimethyl-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,7-dimethyl-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,7-dimethyl-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1cc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CC2CCCO2)ccc1OCCC(C)C.

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

The InChIKey is OCDFKJLESAHZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO6/c1-17(2)10-12-36-23-9-8-20(15-25(23)34-5)27-26-28(32)22-13-18(3)19(4)14-24(22)37-29(26)30(33)31(27)16-21-7-6-11-35-21/h8-9,13-15,17,21,27H,6-7,10-12,16H2,1-5H3.

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

1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,7-dimethyl-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 505.61 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,7-dimethyl-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18820433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).