4-[(2Z,9R)-2-[(2-chloro-6-fluorophenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid

C25H14ClFO6 — CID 124848918

About 4-[(2Z,9R)-2-[(2-chloro-6-fluorophenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid

4-[(2Z,9R)-2-[(2-chloro-6-fluorophenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid (PubChem CID 124848918) has the molecular formula C25H14ClFO6 and a molecular weight of 464.83 g/mol. Its IUPAC name is 4-[(2Z,9R)-2-[(2-chloro-6-fluorophenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(2Z,9R)-2-[(2-chloro-6-fluorophenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid
• PubChem CID: 124848918
• Molecular Formula: C25H14ClFO6
• Molecular Weight: 464.83 g/mol
• Exact Mass: 464.05
• IUPAC Name: 4-[(2Z,9R)-2-[(2-chloro-6-fluorophenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid
• SMILES: O=C1C[C@H](c2ccc(C(=O)O)cc2)c2c(ccc3c2O/C(=C\c2c(F)cccc2Cl)C3=O)O1
• InChI: InChI=1S/C25H14ClFO6/c26-17-2-1-3-18(27)16(17)10-20-23(29)14-8-9-19-22(24(14)33-20)15(11-21(28)32-19)12-4-6-13(7-5-12)25(30)31/h1-10,15H,11H2,(H,30,31)/b20-10-/t15-/m1/s1
• InChIKey: NRIPCHBSJKGDBD-RKQRPNFGSA-N
• XLogP: 5.23
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.83
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z,9R)-2-[(2-chloro-6-fluorophenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid?

The IUPAC name of 4-[(2Z,9R)-2-[(2-chloro-6-fluorophenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid (CID 124848918) is 4-[(2Z,9R)-2-[(2-chloro-6-fluorophenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid.

What is the SMILES notation for 4-[(2Z,9R)-2-[(2-chloro-6-fluorophenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid?

The canonical SMILES for 4-[(2Z,9R)-2-[(2-chloro-6-fluorophenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid is O=C1C[C@H](c2ccc(C(=O)O)cc2)c2c(ccc3c2O/C(=C\c2c(F)cccc2Cl)C3=O)O1.

What is the InChIKey of 4-[(2Z,9R)-2-[(2-chloro-6-fluorophenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid?

The InChIKey is NRIPCHBSJKGDBD-RKQRPNFGSA-N. The full InChI is InChI=1S/C25H14ClFO6/c26-17-2-1-3-18(27)16(17)10-20-23(29)14-8-9-19-22(24(14)33-20)15(11-21(28)32-19)12-4-6-13(7-5-12)25(30)31/h1-10,15H,11H2,(H,30,31)/b20-10-/t15-/m1/s1.

What are the key properties of 4-[(2Z,9R)-2-[(2-chloro-6-fluorophenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid?

4-[(2Z,9R)-2-[(2-chloro-6-fluorophenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid has a molecular weight of 464.83 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2Z,9R)-2-[(2-chloro-6-fluorophenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid is sourced from PubChem (CID 124848918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).