(1S)-1-(3-ethoxy-4-hydroxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C27H24N2O5 — CID 2030115

About (1S)-1-(3-ethoxy-4-hydroxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1S)-1-(3-ethoxy-4-hydroxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2030115) has the molecular formula C27H24N2O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is (1S)-1-(3-ethoxy-4-hydroxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: (1S)-1-(3-ethoxy-4-hydroxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 2030115
• Molecular Formula: C27H24N2O5
• Molecular Weight: 456.50 g/mol
• Exact Mass: 456.17
• IUPAC Name: (1S)-1-(3-ethoxy-4-hydroxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCOc1cc([C@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2Cc2cccnc2)ccc1O
• InChI: InChI=1S/C27H24N2O5/c1-4-33-21-12-18(7-8-20(21)30)23-22-24(31)19-11-15(2)10-16(3)25(19)34-26(22)27(32)29(23)14-17-6-5-9-28-13-17/h5-13,23,30H,4,14H2,1-3H3/t23-/m0/s1
• InChIKey: BBZBHNYHCRNWIM-QHCPKHFHSA-N
• XLogP: 4.65
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.50
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-ethoxy-4-hydroxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of (1S)-1-(3-ethoxy-4-hydroxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 2030115) is (1S)-1-(3-ethoxy-4-hydroxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for (1S)-1-(3-ethoxy-4-hydroxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for (1S)-1-(3-ethoxy-4-hydroxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCOc1cc([C@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2Cc2cccnc2)ccc1O.

What is the InChIKey of (1S)-1-(3-ethoxy-4-hydroxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is BBZBHNYHCRNWIM-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H24N2O5/c1-4-33-21-12-18(7-8-20(21)30)23-22-24(31)19-11-15(2)10-16(3)25(19)34-26(22)27(32)29(23)14-17-6-5-9-28-13-17/h5-13,23,30H,4,14H2,1-3H3/t23-/m0/s1.

What are the key properties of (1S)-1-(3-ethoxy-4-hydroxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

(1S)-1-(3-ethoxy-4-hydroxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 456.50 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-(3-ethoxy-4-hydroxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2030115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).