6,8-dimethyl-1-(3-pentoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C30H30N2O4 — CID 19108942

About 6,8-dimethyl-1-(3-pentoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

6,8-dimethyl-1-(3-pentoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 19108942) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is 6,8-dimethyl-1-(3-pentoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 6,8-dimethyl-1-(3-pentoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 19108942
• Molecular Formula: C30H30N2O4
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.22
• IUPAC Name: 6,8-dimethyl-1-(3-pentoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCCOc1cccc(C2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2Cc2cccnc2)c1
• InChI: InChI=1S/C30H30N2O4/c1-4-5-6-13-35-23-11-7-10-22(16-23)27-26-28(33)25-20(3)14-19(2)15-24(25)36-29(26)30(34)32(27)18-21-9-8-12-31-17-21/h7-12,14-17,27H,4-6,13,18H2,1-3H3
• InChIKey: AZLOBLLQMUWVAN-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 72.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-1-(3-pentoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 6,8-dimethyl-1-(3-pentoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 19108942) is 6,8-dimethyl-1-(3-pentoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 6,8-dimethyl-1-(3-pentoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 6,8-dimethyl-1-(3-pentoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCOc1cccc(C2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2Cc2cccnc2)c1.

What is the InChIKey of 6,8-dimethyl-1-(3-pentoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is AZLOBLLQMUWVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O4/c1-4-5-6-13-35-23-11-7-10-22(16-23)27-26-28(33)25-20(3)14-19(2)15-24(25)36-29(26)30(34)32(27)18-21-9-8-12-31-17-21/h7-12,14-17,27H,4-6,13,18H2,1-3H3.

What are the key properties of 6,8-dimethyl-1-(3-pentoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

6,8-dimethyl-1-(3-pentoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 482.58 g/mol, XLogP of 6.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6,8-dimethyl-1-(3-pentoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 19108942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).