2-(5-chloro-2-pyridinyl)-7-methyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C28H25ClN2O4 — CID 18819322

About 2-(5-chloro-2-pyridinyl)-7-methyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(5-chloro-2-pyridinyl)-7-methyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18819322) has the molecular formula C28H25ClN2O4 and a molecular weight of 488.97 g/mol. Its IUPAC name is 2-(5-chloro-2-pyridinyl)-7-methyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 2-(5-chloro-2-pyridinyl)-7-methyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18819322
• Molecular Formula: C28H25ClN2O4
• Molecular Weight: 488.97 g/mol
• Exact Mass: 488.15
• IUPAC Name: 2-(5-chloro-2-pyridinyl)-7-methyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCCOc1cccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2ccc(Cl)cn2)c1
• InChI: InChI=1S/C28H25ClN2O4/c1-3-4-5-13-34-20-8-6-7-18(15-20)25-24-26(32)21-14-17(2)9-11-22(21)35-27(24)28(33)31(25)23-12-10-19(29)16-30-23/h6-12,14-16,25H,3-5,13H2,1-2H3
• InChIKey: YSFNWDVOEWRUED-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 72.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.97
LogP ≤ 5	6.47
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 2-(5-chloro-2-pyridinyl)-7-methyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 2-(5-chloro-2-pyridinyl)-7-methyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18819322) is 2-(5-chloro-2-pyridinyl)-7-methyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 2-(5-chloro-2-pyridinyl)-7-methyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 2-(5-chloro-2-pyridinyl)-7-methyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCOc1cccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2ccc(Cl)cn2)c1.

What is the InChIKey of 2-(5-chloro-2-pyridinyl)-7-methyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is YSFNWDVOEWRUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2O4/c1-3-4-5-13-34-20-8-6-7-18(15-20)25-24-26(32)21-14-17(2)9-11-22(21)35-27(24)28(33)31(25)23-12-10-19(29)16-30-23/h6-12,14-16,25H,3-5,13H2,1-2H3.

What are the key properties of 2-(5-chloro-2-pyridinyl)-7-methyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

2-(5-chloro-2-pyridinyl)-7-methyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 488.97 g/mol, XLogP of 6.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-2-pyridinyl)-7-methyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18819322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).