1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(furan-2-ylmethyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C30H31NO6 — CID 18820079

About 1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(furan-2-ylmethyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(furan-2-ylmethyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18820079) has the molecular formula C30H31NO6 and a molecular weight of 501.58 g/mol. Its IUPAC name is 1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(furan-2-ylmethyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(furan-2-ylmethyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18820079
• Molecular Formula: C30H31NO6
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.22
• IUPAC Name: 1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(furan-2-ylmethyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCOc1cc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccco2)ccc1OCCC(C)C
• InChI: InChI=1S/C30H31NO6/c1-5-34-25-16-20(9-11-24(25)36-14-12-18(2)3)27-26-28(32)22-15-19(4)8-10-23(22)37-29(26)30(33)31(27)17-21-7-6-13-35-21/h6-11,13,15-16,18,27H,5,12,14,17H2,1-4H3
• InChIKey: YAACLMMIHNOFND-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 82.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(furan-2-ylmethyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(furan-2-ylmethyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18820079) is 1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(furan-2-ylmethyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(furan-2-ylmethyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(furan-2-ylmethyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCOc1cc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccco2)ccc1OCCC(C)C.

What is the InChIKey of 1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(furan-2-ylmethyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is YAACLMMIHNOFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO6/c1-5-34-25-16-20(9-11-24(25)36-14-12-18(2)3)27-26-28(32)22-15-19(4)8-10-23(22)37-29(26)30(33)31(27)17-21-7-6-13-35-21/h6-11,13,15-16,18,27H,5,12,14,17H2,1-4H3.

What are the key properties of 1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(furan-2-ylmethyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(furan-2-ylmethyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 501.58 g/mol, XLogP of 6.26, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(furan-2-ylmethyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18820079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).