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

C30H25NO6 — CID 18857966

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

ethyl 4-[7-methyl-3,9-dioxo-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (PubChem CID 18857966) has the molecular formula C30H25NO6 and a molecular weight of 495.53 g/mol. Its IUPAC name is ethyl 4-[7-methyl-3,9-dioxo-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[7-methyl-3,9-dioxo-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
• PubChem CID: 18857966
• Molecular Formula: C30H25NO6
• Molecular Weight: 495.53 g/mol
• Exact Mass: 495.17
• IUPAC Name: ethyl 4-[7-methyl-3,9-dioxo-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
• SMILES: C=CCOc1cccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2ccc(C(=O)OCC)cc2)c1
• InChI: InChI=1S/C30H25NO6/c1-4-15-36-22-8-6-7-20(17-22)26-25-27(32)23-16-18(3)9-14-24(23)37-28(25)29(33)31(26)21-12-10-19(11-13-21)30(34)35-5-2/h4,6-14,16-17,26H,1,5,15H2,2-3H3
• InChIKey: JJHFPNCRGZGJGI-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 86.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.53
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[7-methyl-3,9-dioxo-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (CID 18857966) is ethyl 4-[7-methyl-3,9-dioxo-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.

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

The canonical SMILES for ethyl 4-[7-methyl-3,9-dioxo-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is C=CCOc1cccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2ccc(C(=O)OCC)cc2)c1.

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

The InChIKey is JJHFPNCRGZGJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25NO6/c1-4-15-36-22-8-6-7-20(17-22)26-25-27(32)23-16-18(3)9-14-24(23)37-28(25)29(33)31(26)21-12-10-19(11-13-21)30(34)35-5-2/h4,6-14,16-17,26H,1,5,15H2,2-3H3.

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

ethyl 4-[7-methyl-3,9-dioxo-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate has a molecular weight of 495.53 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[7-methyl-3,9-dioxo-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is sourced from PubChem (CID 18857966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).