2,5-dichloro-4-(dihydroxymethyl)-3-[6-fluoro-9-hydroxy-8-(2-methylphenyl)-5-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]benzoic acid

C37H22Cl2FNO7 — CID 20648413

About 2,5-dichloro-4-(dihydroxymethyl)-3-[6-fluoro-9-hydroxy-8-(2-methylphenyl)-5-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]benzoic acid

2,5-dichloro-4-(dihydroxymethyl)-3-[6-fluoro-9-hydroxy-8-(2-methylphenyl)-5-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]benzoic acid (PubChem CID 20648413) has the molecular formula C37H22Cl2FNO7 and a molecular weight of 682.49 g/mol. Its IUPAC name is 2,5-dichloro-4-(dihydroxymethyl)-3-[6-fluoro-9-hydroxy-8-(2-methylphenyl)-5-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]benzoic acid.

Molecular Properties

• Compound Name: 2,5-dichloro-4-(dihydroxymethyl)-3-[6-fluoro-9-hydroxy-8-(2-methylphenyl)-5-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]benzoic acid
• PubChem CID: 20648413
• Molecular Formula: C37H22Cl2FNO7
• Molecular Weight: 682.49 g/mol
• Exact Mass: 681.08
• IUPAC Name: 2,5-dichloro-4-(dihydroxymethyl)-3-[6-fluoro-9-hydroxy-8-(2-methylphenyl)-5-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]benzoic acid
• SMILES: Cc1ccccc1-c1c(O)c(-c2cccnc2)cc2c(-c3c(Cl)c(C(=O)O)cc(Cl)c3C(O)O)c3c4ccccc4c(=O)c(F)c-3oc12
• InChI: InChI=1S/C37H22Cl2FNO7/c1-16-7-2-3-9-18(16)27-32(42)21(17-8-6-12-41-15-17)13-22-25(29-28(37(46)47)24(38)14-23(30(29)39)36(44)45)26-19-10-4-5-11-20(19)33(43)31(40)35(26)48-34(22)27/h2-15,37,42,46-47H,1H3,(H,44,45)
• InChIKey: VTTKBBHNZLTEJK-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 141.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.49
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-4-(dihydroxymethyl)-3-[6-fluoro-9-hydroxy-8-(2-methylphenyl)-5-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]benzoic acid?

The IUPAC name of 2,5-dichloro-4-(dihydroxymethyl)-3-[6-fluoro-9-hydroxy-8-(2-methylphenyl)-5-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]benzoic acid (CID 20648413) is 2,5-dichloro-4-(dihydroxymethyl)-3-[6-fluoro-9-hydroxy-8-(2-methylphenyl)-5-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]benzoic acid.

What is the SMILES notation for 2,5-dichloro-4-(dihydroxymethyl)-3-[6-fluoro-9-hydroxy-8-(2-methylphenyl)-5-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]benzoic acid?

The canonical SMILES for 2,5-dichloro-4-(dihydroxymethyl)-3-[6-fluoro-9-hydroxy-8-(2-methylphenyl)-5-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]benzoic acid is Cc1ccccc1-c1c(O)c(-c2cccnc2)cc2c(-c3c(Cl)c(C(=O)O)cc(Cl)c3C(O)O)c3c4ccccc4c(=O)c(F)c-3oc12.

What is the InChIKey of 2,5-dichloro-4-(dihydroxymethyl)-3-[6-fluoro-9-hydroxy-8-(2-methylphenyl)-5-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]benzoic acid?

The InChIKey is VTTKBBHNZLTEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22Cl2FNO7/c1-16-7-2-3-9-18(16)27-32(42)21(17-8-6-12-41-15-17)13-22-25(29-28(37(46)47)24(38)14-23(30(29)39)36(44)45)26-19-10-4-5-11-20(19)33(43)31(40)35(26)48-34(22)27/h2-15,37,42,46-47H,1H3,(H,44,45).

What are the key properties of 2,5-dichloro-4-(dihydroxymethyl)-3-[6-fluoro-9-hydroxy-8-(2-methylphenyl)-5-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]benzoic acid?

2,5-dichloro-4-(dihydroxymethyl)-3-[6-fluoro-9-hydroxy-8-(2-methylphenyl)-5-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]benzoic acid has a molecular weight of 682.49 g/mol, XLogP of 8.59, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-4-(dihydroxymethyl)-3-[6-fluoro-9-hydroxy-8-(2-methylphenyl)-5-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]benzoic acid is sourced from PubChem (CID 20648413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).