1-(3-ethoxy-4-phenylmethoxyphenyl)-6,8-dimethyl-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

C36H33NO5 — CID 19109027

About 1-(3-ethoxy-4-phenylmethoxyphenyl)-6,8-dimethyl-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(3-ethoxy-4-phenylmethoxyphenyl)-6,8-dimethyl-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 19109027) has the molecular formula C36H33NO5 and a molecular weight of 559.66 g/mol. Its IUPAC name is 1-(3-ethoxy-4-phenylmethoxyphenyl)-6,8-dimethyl-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(3-ethoxy-4-phenylmethoxyphenyl)-6,8-dimethyl-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 19109027
• Molecular Formula: C36H33NO5
• Molecular Weight: 559.66 g/mol
• Exact Mass: 559.24
• IUPAC Name: 1-(3-ethoxy-4-phenylmethoxyphenyl)-6,8-dimethyl-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCOc1cc(C2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2Cc2ccc(C)cc2)ccc1OCc1ccccc1
• InChI: InChI=1S/C36H33NO5/c1-5-40-29-19-27(15-16-28(29)41-21-26-9-7-6-8-10-26)33-32-34(38)31-24(4)17-23(3)18-30(31)42-35(32)36(39)37(33)20-25-13-11-22(2)12-14-25/h6-19,33H,5,20-21H2,1-4H3
• InChIKey: HCQXOGSHKJDWSY-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 68.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.66
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-phenylmethoxyphenyl)-6,8-dimethyl-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-(3-ethoxy-4-phenylmethoxyphenyl)-6,8-dimethyl-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 19109027) is 1-(3-ethoxy-4-phenylmethoxyphenyl)-6,8-dimethyl-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 1-(3-ethoxy-4-phenylmethoxyphenyl)-6,8-dimethyl-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 1-(3-ethoxy-4-phenylmethoxyphenyl)-6,8-dimethyl-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCOc1cc(C2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2Cc2ccc(C)cc2)ccc1OCc1ccccc1.

What is the InChIKey of 1-(3-ethoxy-4-phenylmethoxyphenyl)-6,8-dimethyl-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is HCQXOGSHKJDWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33NO5/c1-5-40-29-19-27(15-16-28(29)41-21-26-9-7-6-8-10-26)33-32-34(38)31-24(4)17-23(3)18-30(31)42-35(32)36(39)37(33)20-25-13-11-22(2)12-14-25/h6-19,33H,5,20-21H2,1-4H3.

What are the key properties of 1-(3-ethoxy-4-phenylmethoxyphenyl)-6,8-dimethyl-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

1-(3-ethoxy-4-phenylmethoxyphenyl)-6,8-dimethyl-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 559.66 g/mol, XLogP of 7.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethoxy-4-phenylmethoxyphenyl)-6,8-dimethyl-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 19109027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).