2-(3-chloro-4-methylphenyl)-1-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C29H24ClNO5 — CID 18858248

About 2-(3-chloro-4-methylphenyl)-1-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(3-chloro-4-methylphenyl)-1-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18858248) has the molecular formula C29H24ClNO5 and a molecular weight of 501.97 g/mol. Its IUPAC name is 2-(3-chloro-4-methylphenyl)-1-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 2-(3-chloro-4-methylphenyl)-1-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18858248
• Molecular Formula: C29H24ClNO5
• Molecular Weight: 501.97 g/mol
• Exact Mass: 501.13
• IUPAC Name: 2-(3-chloro-4-methylphenyl)-1-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: C=CCOc1ccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2ccc(C)c(Cl)c2)cc1OC
• InChI: InChI=1S/C29H24ClNO5/c1-5-12-35-23-11-8-18(14-24(23)34-4)26-25-27(32)20-13-16(2)6-10-22(20)36-28(25)29(33)31(26)19-9-7-17(3)21(30)15-19/h5-11,13-15,26H,1,12H2,2-4H3
• InChIKey: HYFBZNAHYRDVOC-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 68.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.97
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylphenyl)-1-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 2-(3-chloro-4-methylphenyl)-1-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18858248) is 2-(3-chloro-4-methylphenyl)-1-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 2-(3-chloro-4-methylphenyl)-1-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is C=CCOc1ccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2ccc(C)c(Cl)c2)cc1OC.

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

The InChIKey is HYFBZNAHYRDVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClNO5/c1-5-12-35-23-11-8-18(14-24(23)34-4)26-25-27(32)20-13-16(2)6-10-22(20)36-28(25)29(33)31(26)19-9-7-17(3)21(30)15-19/h5-11,13-15,26H,1,12H2,2-4H3.

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

2-(3-chloro-4-methylphenyl)-1-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 501.97 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-4-methylphenyl)-1-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18858248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).