7-chloro-2-(furan-2-ylmethyl)-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C29H28ClNO6 — CID 18820221

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

7-chloro-2-(furan-2-ylmethyl)-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18820221) has the molecular formula C29H28ClNO6 and a molecular weight of 522.00 g/mol. Its IUPAC name is 7-chloro-2-(furan-2-ylmethyl)-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-chloro-2-(furan-2-ylmethyl)-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18820221
• Molecular Formula: C29H28ClNO6
• Molecular Weight: 522.00 g/mol
• Exact Mass: 521.16
• IUPAC Name: 7-chloro-2-(furan-2-ylmethyl)-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCCCOc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccco2)cc1OC
• InChI: InChI=1S/C29H28ClNO6/c1-3-4-5-6-13-36-23-11-9-18(15-24(23)34-2)26-25-27(32)21-16-19(30)10-12-22(21)37-28(25)29(33)31(26)17-20-8-7-14-35-20/h7-12,14-16,26H,3-6,13,17H2,1-2H3
• InChIKey: GQTWDEPXKKAVLH-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 82.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.00
LogP ≤ 5	6.75
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 7-chloro-2-(furan-2-ylmethyl)-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 7-chloro-2-(furan-2-ylmethyl)-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18820221) is 7-chloro-2-(furan-2-ylmethyl)-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 7-chloro-2-(furan-2-ylmethyl)-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCCOc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccco2)cc1OC.

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

The InChIKey is GQTWDEPXKKAVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClNO6/c1-3-4-5-6-13-36-23-11-9-18(15-24(23)34-2)26-25-27(32)21-16-19(30)10-12-22(21)37-28(25)29(33)31(26)17-20-8-7-14-35-20/h7-12,14-16,26H,3-6,13,17H2,1-2H3.

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

7-chloro-2-(furan-2-ylmethyl)-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 522.00 g/mol, XLogP of 6.75, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-2-(furan-2-ylmethyl)-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18820221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).