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

C31H28ClNO6 — CID 18853328

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

butyl 4-[7-chloro-3,9-dioxo-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (PubChem CID 18853328) has the molecular formula C31H28ClNO6 and a molecular weight of 546.02 g/mol. Its IUPAC name is butyl 4-[7-chloro-3,9-dioxo-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.

Molecular Properties

• Compound Name: butyl 4-[7-chloro-3,9-dioxo-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
• PubChem CID: 18853328
• Molecular Formula: C31H28ClNO6
• Molecular Weight: 546.02 g/mol
• Exact Mass: 545.16
• IUPAC Name: butyl 4-[7-chloro-3,9-dioxo-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
• SMILES: CCCCOC(=O)c1ccc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2ccc(OCCC)cc2)cc1
• InChI: InChI=1S/C31H28ClNO6/c1-3-5-17-38-31(36)20-6-11-22(12-7-20)33-27(19-8-13-23(14-9-19)37-16-4-2)26-28(34)24-18-21(32)10-15-25(24)39-29(26)30(33)35/h6-15,18,27H,3-5,16-17H2,1-2H3
• InChIKey: ZORDSGVAEPCJSJ-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 86.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.02
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of butyl 4-[7-chloro-3,9-dioxo-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (CID 18853328) is butyl 4-[7-chloro-3,9-dioxo-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.

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

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

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

The InChIKey is ZORDSGVAEPCJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClNO6/c1-3-5-17-38-31(36)20-6-11-22(12-7-20)33-27(19-8-13-23(14-9-19)37-16-4-2)26-28(34)24-18-21(32)10-15-25(24)39-29(26)30(33)35/h6-15,18,27H,3-5,16-17H2,1-2H3.

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

butyl 4-[7-chloro-3,9-dioxo-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate has a molecular weight of 546.02 g/mol, XLogP of 6.94, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[7-chloro-3,9-dioxo-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is sourced from PubChem (CID 18853328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).