7-chloro-1-(4-hexoxyphenyl)-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C28H30ClNO5 — CID 18820196

About 7-chloro-1-(4-hexoxyphenyl)-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-chloro-1-(4-hexoxyphenyl)-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18820196) has the molecular formula C28H30ClNO5 and a molecular weight of 496.00 g/mol. Its IUPAC name is 7-chloro-1-(4-hexoxyphenyl)-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-chloro-1-(4-hexoxyphenyl)-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18820196
• Molecular Formula: C28H30ClNO5
• Molecular Weight: 496.00 g/mol
• Exact Mass: 495.18
• IUPAC Name: 7-chloro-1-(4-hexoxyphenyl)-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCCCOc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CC2CCCO2)cc1
• InChI: InChI=1S/C28H30ClNO5/c1-2-3-4-5-14-33-20-11-8-18(9-12-20)25-24-26(31)22-16-19(29)10-13-23(22)35-27(24)28(32)30(25)17-21-7-6-15-34-21/h8-13,16,21,25H,2-7,14-15,17H2,1H3
• InChIKey: PTJRMISBDHAIFM-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 68.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.00
LogP ≤ 5	6.13
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 7-chloro-1-(4-hexoxyphenyl)-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 7-chloro-1-(4-hexoxyphenyl)-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18820196) is 7-chloro-1-(4-hexoxyphenyl)-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 7-chloro-1-(4-hexoxyphenyl)-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 7-chloro-1-(4-hexoxyphenyl)-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCCOc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CC2CCCO2)cc1.

What is the InChIKey of 7-chloro-1-(4-hexoxyphenyl)-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is PTJRMISBDHAIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClNO5/c1-2-3-4-5-14-33-20-11-8-18(9-12-20)25-24-26(31)22-16-19(29)10-13-23(22)35-27(24)28(32)30(25)17-21-7-6-15-34-21/h8-13,16,21,25H,2-7,14-15,17H2,1H3.

What are the key properties of 7-chloro-1-(4-hexoxyphenyl)-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

7-chloro-1-(4-hexoxyphenyl)-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 496.00 g/mol, XLogP of 6.13, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-1-(4-hexoxyphenyl)-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18820196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).