4,7-dichloro-6'-fluoro-5',9'-dihydroxy-8'-(2-methylphenyl)-1-oxo-10'-pyridin-3-ylspiro[2-benzofuran-3,12'-benzo[a]xanthene]-5-carboxylic acid

C37H20Cl2FNO7 — CID 10122651

About 4,7-dichloro-6'-fluoro-5',9'-dihydroxy-8'-(2-methylphenyl)-1-oxo-10'-pyridin-3-ylspiro[2-benzofuran-3,12'-benzo[a]xanthene]-5-carboxylic acid

4,7-dichloro-6'-fluoro-5',9'-dihydroxy-8'-(2-methylphenyl)-1-oxo-10'-pyridin-3-ylspiro[2-benzofuran-3,12'-benzo[a]xanthene]-5-carboxylic acid (PubChem CID 10122651) has the molecular formula C37H20Cl2FNO7 and a molecular weight of 680.47 g/mol. Its IUPAC name is 4,7-dichloro-6'-fluoro-5',9'-dihydroxy-8'-(2-methylphenyl)-1-oxo-10'-pyridin-3-ylspiro[2-benzofuran-3,12'-benzo[a]xanthene]-5-carboxylic acid.

Molecular Properties

• Compound Name: 4,7-dichloro-6'-fluoro-5',9'-dihydroxy-8'-(2-methylphenyl)-1-oxo-10'-pyridin-3-ylspiro[2-benzofuran-3,12'-benzo[a]xanthene]-5-carboxylic acid
• PubChem CID: 10122651
• Molecular Formula: C37H20Cl2FNO7
• Molecular Weight: 680.47 g/mol
• Exact Mass: 679.06
• IUPAC Name: 4,7-dichloro-6'-fluoro-5',9'-dihydroxy-8'-(2-methylphenyl)-1-oxo-10'-pyridin-3-ylspiro[2-benzofuran-3,12'-benzo[a]xanthene]-5-carboxylic acid
• SMILES: Cc1ccccc1-c1c(O)c(-c2cccnc2)cc2c1Oc1c(F)c(O)c3ccccc3c1C21OC(=O)c2c(Cl)cc(C(=O)O)c(Cl)c21
• InChI: InChI=1S/C37H20Cl2FNO7/c1-16-7-2-3-9-18(16)25-31(42)21(17-8-6-12-41-15-17)13-23-33(25)47-34-27(19-10-4-5-11-20(19)32(43)30(34)40)37(23)28-26(36(46)48-37)24(38)14-22(29(28)39)35(44)45/h2-15,42-43H,1H3,(H,44,45)
• InChIKey: CQBOUHOIKVEZTM-UHFFFAOYSA-N
• XLogP: 9.00
• TPSA: 126.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.47
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4,7-dichloro-6'-fluoro-5',9'-dihydroxy-8'-(2-methylphenyl)-1-oxo-10'-pyridin-3-ylspiro[2-benzofuran-3,12'-benzo[a]xanthene]-5-carboxylic acid?

The IUPAC name of 4,7-dichloro-6'-fluoro-5',9'-dihydroxy-8'-(2-methylphenyl)-1-oxo-10'-pyridin-3-ylspiro[2-benzofuran-3,12'-benzo[a]xanthene]-5-carboxylic acid (CID 10122651) is 4,7-dichloro-6'-fluoro-5',9'-dihydroxy-8'-(2-methylphenyl)-1-oxo-10'-pyridin-3-ylspiro[2-benzofuran-3,12'-benzo[a]xanthene]-5-carboxylic acid.

What is the SMILES notation for 4,7-dichloro-6'-fluoro-5',9'-dihydroxy-8'-(2-methylphenyl)-1-oxo-10'-pyridin-3-ylspiro[2-benzofuran-3,12'-benzo[a]xanthene]-5-carboxylic acid?

The canonical SMILES for 4,7-dichloro-6'-fluoro-5',9'-dihydroxy-8'-(2-methylphenyl)-1-oxo-10'-pyridin-3-ylspiro[2-benzofuran-3,12'-benzo[a]xanthene]-5-carboxylic acid is Cc1ccccc1-c1c(O)c(-c2cccnc2)cc2c1Oc1c(F)c(O)c3ccccc3c1C21OC(=O)c2c(Cl)cc(C(=O)O)c(Cl)c21.

What is the InChIKey of 4,7-dichloro-6'-fluoro-5',9'-dihydroxy-8'-(2-methylphenyl)-1-oxo-10'-pyridin-3-ylspiro[2-benzofuran-3,12'-benzo[a]xanthene]-5-carboxylic acid?

The InChIKey is CQBOUHOIKVEZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20Cl2FNO7/c1-16-7-2-3-9-18(16)25-31(42)21(17-8-6-12-41-15-17)13-23-33(25)47-34-27(19-10-4-5-11-20(19)32(43)30(34)40)37(23)28-26(36(46)48-37)24(38)14-22(29(28)39)35(44)45/h2-15,42-43H,1H3,(H,44,45).

What are the key properties of 4,7-dichloro-6'-fluoro-5',9'-dihydroxy-8'-(2-methylphenyl)-1-oxo-10'-pyridin-3-ylspiro[2-benzofuran-3,12'-benzo[a]xanthene]-5-carboxylic acid?

4,7-dichloro-6'-fluoro-5',9'-dihydroxy-8'-(2-methylphenyl)-1-oxo-10'-pyridin-3-ylspiro[2-benzofuran-3,12'-benzo[a]xanthene]-5-carboxylic acid has a molecular weight of 680.47 g/mol, XLogP of 9.00, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-dichloro-6'-fluoro-5',9'-dihydroxy-8'-(2-methylphenyl)-1-oxo-10'-pyridin-3-ylspiro[2-benzofuran-3,12'-benzo[a]xanthene]-5-carboxylic acid is sourced from PubChem (CID 10122651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).