2-[(2-chlorophenyl)methyl]-1-(4-hexoxy-3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C33H34ClNO5 — CID 18811029

About 2-[(2-chlorophenyl)methyl]-1-(4-hexoxy-3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-[(2-chlorophenyl)methyl]-1-(4-hexoxy-3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18811029) has the molecular formula C33H34ClNO5 and a molecular weight of 560.09 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-1-(4-hexoxy-3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methyl]-1-(4-hexoxy-3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18811029
• Molecular Formula: C33H34ClNO5
• Molecular Weight: 560.09 g/mol
• Exact Mass: 559.21
• IUPAC Name: 2-[(2-chlorophenyl)methyl]-1-(4-hexoxy-3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCCCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2Cc2ccccc2Cl)cc1OC
• InChI: InChI=1S/C33H34ClNO5/c1-5-6-7-10-15-39-26-14-13-22(18-28(26)38-4)30-29-31(36)24-16-20(2)21(3)17-27(24)40-32(29)33(37)35(30)19-23-11-8-9-12-25(23)34/h8-9,11-14,16-18,30H,5-7,10,15,19H2,1-4H3
• InChIKey: ADBZMCPJRMUIDZ-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 68.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.09
LogP ≤ 5	7.78
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 2-[(2-chlorophenyl)methyl]-1-(4-hexoxy-3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 2-[(2-chlorophenyl)methyl]-1-(4-hexoxy-3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18811029) is 2-[(2-chlorophenyl)methyl]-1-(4-hexoxy-3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-1-(4-hexoxy-3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 2-[(2-chlorophenyl)methyl]-1-(4-hexoxy-3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2Cc2ccccc2Cl)cc1OC.

What is the InChIKey of 2-[(2-chlorophenyl)methyl]-1-(4-hexoxy-3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is ADBZMCPJRMUIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClNO5/c1-5-6-7-10-15-39-26-14-13-22(18-28(26)38-4)30-29-31(36)24-16-20(2)21(3)17-27(24)40-32(29)33(37)35(30)19-23-11-8-9-12-25(23)34/h8-9,11-14,16-18,30H,5-7,10,15,19H2,1-4H3.

What are the key properties of 2-[(2-chlorophenyl)methyl]-1-(4-hexoxy-3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

2-[(2-chlorophenyl)methyl]-1-(4-hexoxy-3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 560.09 g/mol, XLogP of 7.78, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methyl]-1-(4-hexoxy-3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18811029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).