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

C29H25NO6 — CID 18858002

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

ethyl 4-[1-(3-ethoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (PubChem CID 18858002) has the molecular formula C29H25NO6 and a molecular weight of 483.52 g/mol. Its IUPAC name is ethyl 4-[1-(3-ethoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[1-(3-ethoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
• PubChem CID: 18858002
• Molecular Formula: C29H25NO6
• Molecular Weight: 483.52 g/mol
• Exact Mass: 483.17
• IUPAC Name: ethyl 4-[1-(3-ethoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3C2c2cccc(OCC)c2)cc1
• InChI: InChI=1S/C29H25NO6/c1-4-34-21-8-6-7-19(16-21)25-24-26(31)22-15-17(3)9-14-23(22)36-27(24)28(32)30(25)20-12-10-18(11-13-20)29(33)35-5-2/h6-16,25H,4-5H2,1-3H3
• InChIKey: CERSMZHZEAHEQC-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 86.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.52
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[1-(3-ethoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (CID 18858002) is ethyl 4-[1-(3-ethoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.

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

The canonical SMILES for ethyl 4-[1-(3-ethoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3C2c2cccc(OCC)c2)cc1.

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

The InChIKey is CERSMZHZEAHEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO6/c1-4-34-21-8-6-7-19(16-21)25-24-26(31)22-15-17(3)9-14-23(22)36-27(24)28(32)30(25)20-12-10-18(11-13-20)29(33)35-5-2/h6-16,25H,4-5H2,1-3H3.

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

ethyl 4-[1-(3-ethoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate has a molecular weight of 483.52 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[1-(3-ethoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is sourced from PubChem (CID 18858002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).