1-(3-butoxyphenyl)-7-chloro-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C26H26ClNO5 — CID 18820184

About 1-(3-butoxyphenyl)-7-chloro-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(3-butoxyphenyl)-7-chloro-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18820184) has the molecular formula C26H26ClNO5 and a molecular weight of 467.95 g/mol. Its IUPAC name is 1-(3-butoxyphenyl)-7-chloro-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(3-butoxyphenyl)-7-chloro-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18820184
• Molecular Formula: C26H26ClNO5
• Molecular Weight: 467.95 g/mol
• Exact Mass: 467.15
• IUPAC Name: 1-(3-butoxyphenyl)-7-chloro-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCOc1cccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CC2CCCO2)c1
• InChI: InChI=1S/C26H26ClNO5/c1-2-3-11-31-18-7-4-6-16(13-18)23-22-24(29)20-14-17(27)9-10-21(20)33-25(22)26(30)28(23)15-19-8-5-12-32-19/h4,6-7,9-10,13-14,19,23H,2-3,5,8,11-12,15H2,1H3
• InChIKey: PIVMFWSAJQOGSI-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 68.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.95
LogP ≤ 5	5.35
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 1-(3-butoxyphenyl)-7-chloro-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-(3-butoxyphenyl)-7-chloro-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18820184) is 1-(3-butoxyphenyl)-7-chloro-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 1-(3-butoxyphenyl)-7-chloro-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 1-(3-butoxyphenyl)-7-chloro-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1cccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CC2CCCO2)c1.

What is the InChIKey of 1-(3-butoxyphenyl)-7-chloro-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is PIVMFWSAJQOGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO5/c1-2-3-11-31-18-7-4-6-16(13-18)23-22-24(29)20-14-17(27)9-10-21(20)33-25(22)26(30)28(23)15-19-8-5-12-32-19/h4,6-7,9-10,13-14,19,23H,2-3,5,8,11-12,15H2,1H3.

What are the key properties of 1-(3-butoxyphenyl)-7-chloro-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

1-(3-butoxyphenyl)-7-chloro-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 467.95 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-butoxyphenyl)-7-chloro-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18820184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).