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

C32H32ClNO6 — CID 18810214

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

7-chloro-1-(4-hexoxy-3-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18810214) has the molecular formula C32H32ClNO6 and a molecular weight of 562.06 g/mol. Its IUPAC name is 7-chloro-1-(4-hexoxy-3-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-chloro-1-(4-hexoxy-3-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18810214
• Molecular Formula: C32H32ClNO6
• Molecular Weight: 562.06 g/mol
• Exact Mass: 561.19
• IUPAC Name: 7-chloro-1-(4-hexoxy-3-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCCCOc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccc(OC)cc2)cc1OC
• InChI: InChI=1S/C32H32ClNO6/c1-4-5-6-7-16-39-26-14-10-21(17-27(26)38-3)29-28-30(35)24-18-22(33)11-15-25(24)40-31(28)32(36)34(29)19-20-8-12-23(37-2)13-9-20/h8-15,17-18,29H,4-7,16,19H2,1-3H3
• InChIKey: BTOUIJKLNMLANS-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 78.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.06
LogP ≤ 5	7.17
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-1-(4-hexoxy-3-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 7-chloro-1-(4-hexoxy-3-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18810214) is 7-chloro-1-(4-hexoxy-3-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 7-chloro-1-(4-hexoxy-3-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCCOc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccc(OC)cc2)cc1OC.

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

The InChIKey is BTOUIJKLNMLANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClNO6/c1-4-5-6-7-16-39-26-14-10-21(17-27(26)38-3)29-28-30(35)24-18-22(33)11-15-25(24)40-31(28)32(36)34(29)19-20-8-12-23(37-2)13-9-20/h8-15,17-18,29H,4-7,16,19H2,1-3H3.

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

7-chloro-1-(4-hexoxy-3-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 562.06 g/mol, XLogP of 7.17, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-1-(4-hexoxy-3-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18810214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).