methyl 4-[6,7-dimethyl-2-(3-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate

C28H23NO5 — CID 18856896

About methyl 4-[6,7-dimethyl-2-(3-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate

methyl 4-[6,7-dimethyl-2-(3-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate (PubChem CID 18856896) has the molecular formula C28H23NO5 and a molecular weight of 453.49 g/mol. Its IUPAC name is methyl 4-[6,7-dimethyl-2-(3-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[6,7-dimethyl-2-(3-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
• PubChem CID: 18856896
• Molecular Formula: C28H23NO5
• Molecular Weight: 453.49 g/mol
• Exact Mass: 453.16
• IUPAC Name: methyl 4-[6,7-dimethyl-2-(3-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
• SMILES: COC(=O)c1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2cccc(C)c2)cc1
• InChI: InChI=1S/C28H23NO5/c1-15-6-5-7-20(12-15)29-24(18-8-10-19(11-9-18)28(32)33-4)23-25(30)21-13-16(2)17(3)14-22(21)34-26(23)27(29)31/h5-14,24H,1-4H3
• InChIKey: RFQUOQUIVIGPTG-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 76.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.49
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6,7-dimethyl-2-(3-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?

The IUPAC name of methyl 4-[6,7-dimethyl-2-(3-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate (CID 18856896) is methyl 4-[6,7-dimethyl-2-(3-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate.

What is the SMILES notation for methyl 4-[6,7-dimethyl-2-(3-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?

The canonical SMILES for methyl 4-[6,7-dimethyl-2-(3-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate is COC(=O)c1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2cccc(C)c2)cc1.

What is the InChIKey of methyl 4-[6,7-dimethyl-2-(3-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?

The InChIKey is RFQUOQUIVIGPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO5/c1-15-6-5-7-20(12-15)29-24(18-8-10-19(11-9-18)28(32)33-4)23-25(30)21-13-16(2)17(3)14-22(21)34-26(23)27(29)31/h5-14,24H,1-4H3.

What are the key properties of methyl 4-[6,7-dimethyl-2-(3-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?

methyl 4-[6,7-dimethyl-2-(3-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate has a molecular weight of 453.49 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[6,7-dimethyl-2-(3-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate is sourced from PubChem (CID 18856896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).