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

C31H25N3O5 — CID 18819299

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

1-(3-ethoxy-4-phenylmethoxyphenyl)-7-methyl-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18819299) has the molecular formula C31H25N3O5 and a molecular weight of 519.56 g/mol. Its IUPAC name is 1-(3-ethoxy-4-phenylmethoxyphenyl)-7-methyl-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(3-ethoxy-4-phenylmethoxyphenyl)-7-methyl-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18819299
• Molecular Formula: C31H25N3O5
• Molecular Weight: 519.56 g/mol
• Exact Mass: 519.18
• IUPAC Name: 1-(3-ethoxy-4-phenylmethoxyphenyl)-7-methyl-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCOc1cc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2ncccn2)ccc1OCc1ccccc1
• InChI: InChI=1S/C31H25N3O5/c1-3-37-25-17-21(11-13-24(25)38-18-20-8-5-4-6-9-20)27-26-28(35)22-16-19(2)10-12-23(22)39-29(26)30(36)34(27)31-32-14-7-15-33-31/h4-17,27H,3,18H2,1-2H3
• InChIKey: WANNVADQHMNMPI-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 94.76 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.56
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(3-ethoxy-4-phenylmethoxyphenyl)-7-methyl-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18819299) is 1-(3-ethoxy-4-phenylmethoxyphenyl)-7-methyl-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 1-(3-ethoxy-4-phenylmethoxyphenyl)-7-methyl-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCOc1cc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2ncccn2)ccc1OCc1ccccc1.

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

The InChIKey is WANNVADQHMNMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O5/c1-3-37-25-17-21(11-13-24(25)38-18-20-8-5-4-6-9-20)27-26-28(35)22-16-19(2)10-12-23(22)39-29(26)30(36)34(27)31-32-14-7-15-33-31/h4-17,27H,3,18H2,1-2H3.

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

1-(3-ethoxy-4-phenylmethoxyphenyl)-7-methyl-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 519.56 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethoxy-4-phenylmethoxyphenyl)-7-methyl-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18819299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).