2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[(3-ethenyl-3-ethyl-6-phosphonooxyhept-5-enyl)carbamoyl]benzoic acid

C32H30F2NO10P — CID 143051102

About 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[(3-ethenyl-3-ethyl-6-phosphonooxyhept-5-enyl)carbamoyl]benzoic acid

2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[(3-ethenyl-3-ethyl-6-phosphonooxyhept-5-enyl)carbamoyl]benzoic acid (PubChem CID 143051102) has the molecular formula C32H30F2NO10P and a molecular weight of 657.56 g/mol. Its IUPAC name is 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[(3-ethenyl-3-ethyl-6-phosphonooxyhept-5-enyl)carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[(3-ethenyl-3-ethyl-6-phosphonooxyhept-5-enyl)carbamoyl]benzoic acid
• PubChem CID: 143051102
• Molecular Formula: C32H30F2NO10P
• Molecular Weight: 657.56 g/mol
• Exact Mass: 657.16
• IUPAC Name: 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[(3-ethenyl-3-ethyl-6-phosphonooxyhept-5-enyl)carbamoyl]benzoic acid
• SMILES: C=CC(CC)(CC=C(C)OP(=O)(O)O)CCNC(=O)c1ccc(C(=O)O)c(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c1
• InChI: InChI=1S/C32H30F2NO10P/c1-4-32(5-2,9-8-17(3)45-46(41,42)43)10-11-35-30(38)18-6-7-19(31(39)40)20(12-18)29-21-13-23(33)25(36)15-27(21)44-28-16-26(37)24(34)14-22(28)29/h4,6-8,12-16,36H,1,5,9-11H2,2-3H3,(H,35,38)(H,39,40)(H2,41,42,43)
• InChIKey: FDGLXYIJRDLURP-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 183.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.56
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[(3-ethenyl-3-ethyl-6-phosphonooxyhept-5-enyl)carbamoyl]benzoic acid?

The IUPAC name of 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[(3-ethenyl-3-ethyl-6-phosphonooxyhept-5-enyl)carbamoyl]benzoic acid (CID 143051102) is 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[(3-ethenyl-3-ethyl-6-phosphonooxyhept-5-enyl)carbamoyl]benzoic acid.

What is the SMILES notation for 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[(3-ethenyl-3-ethyl-6-phosphonooxyhept-5-enyl)carbamoyl]benzoic acid?

The canonical SMILES for 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[(3-ethenyl-3-ethyl-6-phosphonooxyhept-5-enyl)carbamoyl]benzoic acid is C=CC(CC)(CC=C(C)OP(=O)(O)O)CCNC(=O)c1ccc(C(=O)O)c(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c1.

What is the InChIKey of 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[(3-ethenyl-3-ethyl-6-phosphonooxyhept-5-enyl)carbamoyl]benzoic acid?

The InChIKey is FDGLXYIJRDLURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2NO10P/c1-4-32(5-2,9-8-17(3)45-46(41,42)43)10-11-35-30(38)18-6-7-19(31(39)40)20(12-18)29-21-13-23(33)25(36)15-27(21)44-28-16-26(37)24(34)14-22(28)29/h4,6-8,12-16,36H,1,5,9-11H2,2-3H3,(H,35,38)(H,39,40)(H2,41,42,43).

What are the key properties of 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[(3-ethenyl-3-ethyl-6-phosphonooxyhept-5-enyl)carbamoyl]benzoic acid?

2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[(3-ethenyl-3-ethyl-6-phosphonooxyhept-5-enyl)carbamoyl]benzoic acid has a molecular weight of 657.56 g/mol, XLogP of 6.35, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[(3-ethenyl-3-ethyl-6-phosphonooxyhept-5-enyl)carbamoyl]benzoic acid is sourced from PubChem (CID 143051102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).