1-(4-butoxy-3-methoxyphenyl)-7-methyl-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C29H28N2O5 — CID 18819370

About 1-(4-butoxy-3-methoxyphenyl)-7-methyl-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(4-butoxy-3-methoxyphenyl)-7-methyl-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18819370) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is 1-(4-butoxy-3-methoxyphenyl)-7-methyl-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(4-butoxy-3-methoxyphenyl)-7-methyl-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18819370
• Molecular Formula: C29H28N2O5
• Molecular Weight: 484.55 g/mol
• Exact Mass: 484.20
• IUPAC Name: 1-(4-butoxy-3-methoxyphenyl)-7-methyl-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCOc1ccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cccc(C)n2)cc1OC
• InChI: InChI=1S/C29H28N2O5/c1-5-6-14-35-22-13-11-19(16-23(22)34-4)26-25-27(32)20-15-17(2)10-12-21(20)36-28(25)29(33)31(26)24-9-7-8-18(3)30-24/h7-13,15-16,26H,5-6,14H2,1-4H3
• InChIKey: ZVRBRKQYAWOPNP-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 81.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.55
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxy-3-methoxyphenyl)-7-methyl-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-(4-butoxy-3-methoxyphenyl)-7-methyl-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18819370) is 1-(4-butoxy-3-methoxyphenyl)-7-methyl-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 1-(4-butoxy-3-methoxyphenyl)-7-methyl-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 1-(4-butoxy-3-methoxyphenyl)-7-methyl-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1ccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cccc(C)n2)cc1OC.

What is the InChIKey of 1-(4-butoxy-3-methoxyphenyl)-7-methyl-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is ZVRBRKQYAWOPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-5-6-14-35-22-13-11-19(16-23(22)34-4)26-25-27(32)20-15-17(2)10-12-21(20)36-28(25)29(33)31(26)24-9-7-8-18(3)30-24/h7-13,15-16,26H,5-6,14H2,1-4H3.

What are the key properties of 1-(4-butoxy-3-methoxyphenyl)-7-methyl-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

1-(4-butoxy-3-methoxyphenyl)-7-methyl-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 484.55 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-butoxy-3-methoxyphenyl)-7-methyl-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18819370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).