1-(3-ethoxy-4-phenylmethoxyphenyl)-2-[(4-fluorophenyl)methyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C35H30FNO5 — CID 18810982

About 1-(3-ethoxy-4-phenylmethoxyphenyl)-2-[(4-fluorophenyl)methyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(3-ethoxy-4-phenylmethoxyphenyl)-2-[(4-fluorophenyl)methyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18810982) has the molecular formula C35H30FNO5 and a molecular weight of 563.63 g/mol. Its IUPAC name is 1-(3-ethoxy-4-phenylmethoxyphenyl)-2-[(4-fluorophenyl)methyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(3-ethoxy-4-phenylmethoxyphenyl)-2-[(4-fluorophenyl)methyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18810982
• Molecular Formula: C35H30FNO5
• Molecular Weight: 563.63 g/mol
• Exact Mass: 563.21
• IUPAC Name: 1-(3-ethoxy-4-phenylmethoxyphenyl)-2-[(4-fluorophenyl)methyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCOc1cc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2Cc2ccc(F)cc2)ccc1OCc1ccccc1
• InChI: InChI=1S/C35H30FNO5/c1-4-40-30-18-25(12-15-28(30)41-20-24-8-6-5-7-9-24)32-31-33(38)27-16-21(2)22(3)17-29(27)42-34(31)35(39)37(32)19-23-10-13-26(36)14-11-23/h5-18,32H,4,19-20H2,1-3H3
• InChIKey: CEMZZBWYURTGES-UHFFFAOYSA-N
• XLogP: 7.27
• 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	563.63
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-phenylmethoxyphenyl)-2-[(4-fluorophenyl)methyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-(3-ethoxy-4-phenylmethoxyphenyl)-2-[(4-fluorophenyl)methyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18810982) is 1-(3-ethoxy-4-phenylmethoxyphenyl)-2-[(4-fluorophenyl)methyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 1-(3-ethoxy-4-phenylmethoxyphenyl)-2-[(4-fluorophenyl)methyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 1-(3-ethoxy-4-phenylmethoxyphenyl)-2-[(4-fluorophenyl)methyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCOc1cc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2Cc2ccc(F)cc2)ccc1OCc1ccccc1.

What is the InChIKey of 1-(3-ethoxy-4-phenylmethoxyphenyl)-2-[(4-fluorophenyl)methyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is CEMZZBWYURTGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30FNO5/c1-4-40-30-18-25(12-15-28(30)41-20-24-8-6-5-7-9-24)32-31-33(38)27-16-21(2)22(3)17-29(27)42-34(31)35(39)37(32)19-23-10-13-26(36)14-11-23/h5-18,32H,4,19-20H2,1-3H3.

What are the key properties of 1-(3-ethoxy-4-phenylmethoxyphenyl)-2-[(4-fluorophenyl)methyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

1-(3-ethoxy-4-phenylmethoxyphenyl)-2-[(4-fluorophenyl)methyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 563.63 g/mol, XLogP of 7.27, 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)-2-[(4-fluorophenyl)methyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18810982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).