ethyl 4-[1-(3-chlorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate

C26H18ClNO5 — CID 18852557

About ethyl 4-[1-(3-chlorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate

ethyl 4-[1-(3-chlorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (PubChem CID 18852557) has the molecular formula C26H18ClNO5 and a molecular weight of 459.89 g/mol. Its IUPAC name is ethyl 4-[1-(3-chlorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[1-(3-chlorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
• PubChem CID: 18852557
• Molecular Formula: C26H18ClNO5
• Molecular Weight: 459.89 g/mol
• Exact Mass: 459.09
• IUPAC Name: ethyl 4-[1-(3-chlorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2cccc(Cl)c2)cc1
• InChI: InChI=1S/C26H18ClNO5/c1-2-32-26(31)15-10-12-18(13-11-15)28-22(16-6-5-7-17(27)14-16)21-23(29)19-8-3-4-9-20(19)33-24(21)25(28)30/h3-14,22H,2H2,1H3
• InChIKey: WLCIITKUEJBZGI-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 76.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.89
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(3-chlorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?

The IUPAC name of ethyl 4-[1-(3-chlorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (CID 18852557) is ethyl 4-[1-(3-chlorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.

What is the SMILES notation for ethyl 4-[1-(3-chlorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?

The canonical SMILES for ethyl 4-[1-(3-chlorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2cccc(Cl)c2)cc1.

What is the InChIKey of ethyl 4-[1-(3-chlorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?

The InChIKey is WLCIITKUEJBZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClNO5/c1-2-32-26(31)15-10-12-18(13-11-15)28-22(16-6-5-7-17(27)14-16)21-23(29)19-8-3-4-9-20(19)33-24(21)25(28)30/h3-14,22H,2H2,1H3.

What are the key properties of ethyl 4-[1-(3-chlorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?

ethyl 4-[1-(3-chlorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate has a molecular weight of 459.89 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[1-(3-chlorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is sourced from PubChem (CID 18852557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).