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

C30H24ClNO7 — CID 18853894

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

ethyl 4-[7-chloro-1-(3-methoxy-4-prop-2-enoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (PubChem CID 18853894) has the molecular formula C30H24ClNO7 and a molecular weight of 545.98 g/mol. Its IUPAC name is ethyl 4-[7-chloro-1-(3-methoxy-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-methoxy-4-prop-2-enoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
• PubChem CID: 18853894
• Molecular Formula: C30H24ClNO7
• Molecular Weight: 545.98 g/mol
• Exact Mass: 545.12
• IUPAC Name: ethyl 4-[7-chloro-1-(3-methoxy-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)cc1OC
• InChI: InChI=1S/C30H24ClNO7/c1-4-14-38-23-12-8-18(15-24(23)36-3)26-25-27(33)21-16-19(31)9-13-22(21)39-28(25)29(34)32(26)20-10-6-17(7-11-20)30(35)37-5-2/h4,6-13,15-16,26H,1,5,14H2,2-3H3
• InChIKey: ASAWCOLZYYVQGP-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 95.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.98
LogP ≤ 5	5.95
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-methoxy-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-methoxy-4-prop-2-enoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (CID 18853894) is ethyl 4-[7-chloro-1-(3-methoxy-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-methoxy-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-methoxy-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)cc1OC.

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

The InChIKey is ASAWCOLZYYVQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClNO7/c1-4-14-38-23-12-8-18(15-24(23)36-3)26-25-27(33)21-16-19(31)9-13-22(21)39-28(25)29(34)32(26)20-10-6-17(7-11-20)30(35)37-5-2/h4,6-13,15-16,26H,1,5,14H2,2-3H3.

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

ethyl 4-[7-chloro-1-(3-methoxy-4-prop-2-enoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate has a molecular weight of 545.98 g/mol, XLogP of 5.95, 8 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-methoxy-4-prop-2-enoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is sourced from PubChem (CID 18853894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).