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

C31H31NO6 — CID 19109018

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

1-(3-ethoxy-4-phenylmethoxyphenyl)-2-(3-hydroxypropyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 19109018) has the molecular formula C31H31NO6 and a molecular weight of 513.59 g/mol. Its IUPAC name is 1-(3-ethoxy-4-phenylmethoxyphenyl)-2-(3-hydroxypropyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(3-ethoxy-4-phenylmethoxyphenyl)-2-(3-hydroxypropyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 19109018
• Molecular Formula: C31H31NO6
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.22
• IUPAC Name: 1-(3-ethoxy-4-phenylmethoxyphenyl)-2-(3-hydroxypropyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCOc1cc(C2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2CCCO)ccc1OCc1ccccc1
• InChI: InChI=1S/C31H31NO6/c1-4-36-24-17-22(11-12-23(24)37-18-21-9-6-5-7-10-21)28-27-29(34)26-20(3)15-19(2)16-25(26)38-30(27)31(35)32(28)13-8-14-33/h5-7,9-12,15-17,28,33H,4,8,13-14,18H2,1-3H3
• InChIKey: QOPKYVISLZGJEC-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 89.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(3-ethoxy-4-phenylmethoxyphenyl)-2-(3-hydroxypropyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 19109018) is 1-(3-ethoxy-4-phenylmethoxyphenyl)-2-(3-hydroxypropyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 1-(3-ethoxy-4-phenylmethoxyphenyl)-2-(3-hydroxypropyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCOc1cc(C2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2CCCO)ccc1OCc1ccccc1.

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

The InChIKey is QOPKYVISLZGJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO6/c1-4-36-24-17-22(11-12-23(24)37-18-21-9-6-5-7-10-21)28-27-29(34)26-20(3)15-19(2)16-25(26)38-30(27)31(35)32(28)13-8-14-33/h5-7,9-12,15-17,28,33H,4,8,13-14,18H2,1-3H3.

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

1-(3-ethoxy-4-phenylmethoxyphenyl)-2-(3-hydroxypropyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 513.59 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethoxy-4-phenylmethoxyphenyl)-2-(3-hydroxypropyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 19109018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).