1-(4-butoxy-3-ethoxyphenyl)-7-chloro-2-(5-chloro-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C28H24Cl2N2O5 — CID 18819515

About 1-(4-butoxy-3-ethoxyphenyl)-7-chloro-2-(5-chloro-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(4-butoxy-3-ethoxyphenyl)-7-chloro-2-(5-chloro-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18819515) has the molecular formula C28H24Cl2N2O5 and a molecular weight of 539.42 g/mol. Its IUPAC name is 1-(4-butoxy-3-ethoxyphenyl)-7-chloro-2-(5-chloro-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(4-butoxy-3-ethoxyphenyl)-7-chloro-2-(5-chloro-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18819515
• Molecular Formula: C28H24Cl2N2O5
• Molecular Weight: 539.42 g/mol
• Exact Mass: 538.11
• IUPAC Name: 1-(4-butoxy-3-ethoxyphenyl)-7-chloro-2-(5-chloro-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCOc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2ccc(Cl)cn2)cc1OCC
• InChI: InChI=1S/C28H24Cl2N2O5/c1-3-5-12-36-21-9-6-16(13-22(21)35-4-2)25-24-26(33)19-14-17(29)7-10-20(19)37-27(24)28(34)32(25)23-11-8-18(30)15-31-23/h6-11,13-15,25H,3-5,12H2,1-2H3
• InChIKey: VLMFBVILMHRZPI-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 81.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.42
LogP ≤ 5	6.82
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-ethoxyphenyl)-7-chloro-2-(5-chloro-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-(4-butoxy-3-ethoxyphenyl)-7-chloro-2-(5-chloro-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18819515) is 1-(4-butoxy-3-ethoxyphenyl)-7-chloro-2-(5-chloro-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 1-(4-butoxy-3-ethoxyphenyl)-7-chloro-2-(5-chloro-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 1-(4-butoxy-3-ethoxyphenyl)-7-chloro-2-(5-chloro-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2ccc(Cl)cn2)cc1OCC.

What is the InChIKey of 1-(4-butoxy-3-ethoxyphenyl)-7-chloro-2-(5-chloro-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is VLMFBVILMHRZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N2O5/c1-3-5-12-36-21-9-6-16(13-22(21)35-4-2)25-24-26(33)19-14-17(29)7-10-20(19)37-27(24)28(34)32(25)23-11-8-18(30)15-31-23/h6-11,13-15,25H,3-5,12H2,1-2H3.

What are the key properties of 1-(4-butoxy-3-ethoxyphenyl)-7-chloro-2-(5-chloro-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

1-(4-butoxy-3-ethoxyphenyl)-7-chloro-2-(5-chloro-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 539.42 g/mol, XLogP of 6.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-butoxy-3-ethoxyphenyl)-7-chloro-2-(5-chloro-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18819515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).