1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C28H27N3O5 — CID 18819135

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

1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18819135) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is 1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18819135
• Molecular Formula: C28H27N3O5
• Molecular Weight: 485.54 g/mol
• Exact Mass: 485.20
• IUPAC Name: 1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCOc1cc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2ncccn2)ccc1OCCC(C)C
• InChI: InChI=1S/C28H27N3O5/c1-4-34-22-16-18(10-11-21(22)35-15-12-17(2)3)24-23-25(32)19-8-5-6-9-20(19)36-26(23)27(33)31(24)28-29-13-7-14-30-28/h5-11,13-14,16-17,24H,4,12,15H2,1-3H3
• InChIKey: NJWMPWQOQJFUQA-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 94.76 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.54
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18819135) is 1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCOc1cc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2ncccn2)ccc1OCCC(C)C.

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

The InChIKey is NJWMPWQOQJFUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-4-34-22-16-18(10-11-21(22)35-15-12-17(2)3)24-23-25(32)19-8-5-6-9-20(19)36-26(23)27(33)31(24)28-29-13-7-14-30-28/h5-11,13-14,16-17,24H,4,12,15H2,1-3H3.

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

1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 485.54 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18819135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).