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

C30H26ClNO5 — CID 18858104

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

2-(3-chloro-4-methylphenyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18858104) has the molecular formula C30H26ClNO5 and a molecular weight of 515.99 g/mol. Its IUPAC name is 2-(3-chloro-4-methylphenyl)-1-(3-ethoxy-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-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18858104
• Molecular Formula: C30H26ClNO5
• Molecular Weight: 515.99 g/mol
• Exact Mass: 515.15
• IUPAC Name: 2-(3-chloro-4-methylphenyl)-1-(3-ethoxy-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)cc1OCC
• InChI: InChI=1S/C30H26ClNO5/c1-5-13-36-24-12-9-19(15-25(24)35-6-2)27-26-28(33)21-14-17(3)7-11-23(21)37-29(26)30(34)32(27)20-10-8-18(4)22(31)16-20/h5,7-12,14-16,27H,1,6,13H2,2-4H3
• InChIKey: VSIJJTQNRPVDNG-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 68.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.99
LogP ≤ 5	6.78
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-ethoxy-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-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18858104) is 2-(3-chloro-4-methylphenyl)-1-(3-ethoxy-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-ethoxy-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-ethoxy-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)cc1OCC.

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

The InChIKey is VSIJJTQNRPVDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClNO5/c1-5-13-36-24-12-9-19(15-25(24)35-6-2)27-26-28(33)21-14-17(3)7-11-23(21)37-29(26)30(34)32(27)20-10-8-18(4)22(31)16-20/h5,7-12,14-16,27H,1,6,13H2,2-4H3.

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

2-(3-chloro-4-methylphenyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 515.99 g/mol, XLogP of 6.78, 7 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-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18858104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).