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

C31H26ClNO7 — CID 18853750

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

ethyl 4-[7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (PubChem CID 18853750) has the molecular formula C31H26ClNO7 and a molecular weight of 560.00 g/mol. Its IUPAC name is ethyl 4-[7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
• PubChem CID: 18853750
• Molecular Formula: C31H26ClNO7
• Molecular Weight: 560.00 g/mol
• Exact Mass: 559.14
• IUPAC Name: ethyl 4-[7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
• SMILES: C=CCOc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2ccc(C(=O)OCC)cc2)cc1OCC
• InChI: InChI=1S/C31H26ClNO7/c1-4-15-39-24-13-9-19(16-25(24)37-5-2)27-26-28(34)22-17-20(32)10-14-23(22)40-29(26)30(35)33(27)21-11-7-18(8-12-21)31(36)38-6-3/h4,7-14,16-17,27H,1,5-6,15H2,2-3H3
• InChIKey: UIARJQHNJFDRSN-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 95.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.00
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (CID 18853750) is ethyl 4-[7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.

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

The canonical SMILES for ethyl 4-[7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is C=CCOc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2ccc(C(=O)OCC)cc2)cc1OCC.

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

The InChIKey is UIARJQHNJFDRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClNO7/c1-4-15-39-24-13-9-19(16-25(24)37-5-2)27-26-28(34)22-17-20(32)10-14-23(22)40-29(26)30(35)33(27)21-11-7-18(8-12-21)31(36)38-6-3/h4,7-14,16-17,27H,1,5-6,15H2,2-3H3.

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

ethyl 4-[7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate has a molecular weight of 560.00 g/mol, XLogP of 6.34, 9 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-(3-ethoxy-4-prop-2-enoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is sourced from PubChem (CID 18853750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).