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

C26H17ClN2O7 — CID 18853054

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

ethyl 4-[7-chloro-1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (PubChem CID 18853054) has the molecular formula C26H17ClN2O7 and a molecular weight of 504.88 g/mol. Its IUPAC name is ethyl 4-[7-chloro-1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[7-chloro-1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
• PubChem CID: 18853054
• Molecular Formula: C26H17ClN2O7
• Molecular Weight: 504.88 g/mol
• Exact Mass: 504.07
• IUPAC Name: ethyl 4-[7-chloro-1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C26H17ClN2O7/c1-2-35-26(32)15-5-8-17(9-6-15)28-22(14-3-10-18(11-4-14)29(33)34)21-23(30)19-13-16(27)7-12-20(19)36-24(21)25(28)31/h3-13,22H,2H2,1H3
• InChIKey: IEWQTCFYEPPHEG-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 119.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.88
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[7-chloro-1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (CID 18853054) is ethyl 4-[7-chloro-1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.

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

The canonical SMILES for ethyl 4-[7-chloro-1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2ccc([N+](=O)[O-])cc2)cc1.

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

The InChIKey is IEWQTCFYEPPHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClN2O7/c1-2-35-26(32)15-5-8-17(9-6-15)28-22(14-3-10-18(11-4-14)29(33)34)21-23(30)19-13-16(27)7-12-20(19)36-24(21)25(28)31/h3-13,22H,2H2,1H3.

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

ethyl 4-[7-chloro-1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate has a molecular weight of 504.88 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[7-chloro-1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is sourced from PubChem (CID 18853054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).