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

C31H26N2O5S — CID 4708123

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

1-(3-ethoxy-4-phenylmethoxyphenyl)-6,7-dimethyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4708123) has the molecular formula C31H26N2O5S and a molecular weight of 538.63 g/mol. Its IUPAC name is 1-(3-ethoxy-4-phenylmethoxyphenyl)-6,7-dimethyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(3-ethoxy-4-phenylmethoxyphenyl)-6,7-dimethyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4708123
• Molecular Formula: C31H26N2O5S
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.16
• IUPAC Name: 1-(3-ethoxy-4-phenylmethoxyphenyl)-6,7-dimethyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCOc1cc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nccs2)ccc1OCc1ccccc1
• InChI: InChI=1S/C31H26N2O5S/c1-4-36-25-16-21(10-11-23(25)37-17-20-8-6-5-7-9-20)27-26-28(34)22-14-18(2)19(3)15-24(22)38-29(26)30(35)33(27)31-32-12-13-39-31/h5-16,27H,4,17H2,1-3H3
• InChIKey: LCLIKBMLXHDBNR-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 81.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(3-ethoxy-4-phenylmethoxyphenyl)-6,7-dimethyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4708123) is 1-(3-ethoxy-4-phenylmethoxyphenyl)-6,7-dimethyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 1-(3-ethoxy-4-phenylmethoxyphenyl)-6,7-dimethyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCOc1cc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nccs2)ccc1OCc1ccccc1.

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

The InChIKey is LCLIKBMLXHDBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O5S/c1-4-36-25-16-21(10-11-23(25)37-17-20-8-6-5-7-9-20)27-26-28(34)22-14-18(2)19(3)15-24(22)38-29(26)30(35)33(27)31-32-12-13-39-31/h5-16,27H,4,17H2,1-3H3.

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

1-(3-ethoxy-4-phenylmethoxyphenyl)-6,7-dimethyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 538.63 g/mol, XLogP of 6.59, 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)-6,7-dimethyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4708123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).