2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[[1-(methylamino)-1-oxo-3-phosphonooxypropan-2-yl]carbamoyl]benzoic acid

C25H19F2N2O11P — CID 58978876

IUPAC2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[[1-(methylamino)-1-oxo-3-phosphonooxypropan-2-yl]carbamoyl]benzoic acid
SMILESCNC(=O)C(COP(=O)(O)O)NC(=O)c1ccc(C(=O)O)c(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c1
InChIInChI=1S/C25H19F2N2O11P/c1-28-24(33)17(9-39-41(36,37)38)29-23(32)10-2-3-11(25(34)35)12(4-10)22-13-5-15(26)18(30)7-20(13)40-21-8-19(31)16(27)6-14(21)22/h2-8,17,30H,9H2,1H3,(H,28,33)(H,29,32)(H,34,35)(H2,36,37,38)
InChIKeyJMXCJYOHISHCFM-UHFFFAOYSA-N
MW592.40 g/mol
LogP2.20
Rot. Bonds8

About 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[[1-(methylamino)-1-oxo-3-phosphonooxypropan-2-yl]carbamoyl]benzoic acid

2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[[1-(methylamino)-1-oxo-3-phosphonooxypropan-2-yl]carbamoyl]benzoic acid (PubChem CID 58978876) has the molecular formula C25H19F2N2O11P and a molecular weight of 592.40 g/mol. Its IUPAC name is 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[[1-(methylamino)-1-oxo-3-phosphonooxypropan-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[[1-(methylamino)-1-oxo-3-phosphonooxypropan-2-yl]carbamoyl]benzoic acid
PubChem CID58978876
Molecular FormulaC25H19F2N2O11P
Molecular Weight592.40 g/mol
Exact Mass592.07
IUPAC Name2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[[1-(methylamino)-1-oxo-3-phosphonooxypropan-2-yl]carbamoyl]benzoic acid
SMILESCNC(=O)C(COP(=O)(O)O)NC(=O)c1ccc(C(=O)O)c(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c1
InChIInChI=1S/C25H19F2N2O11P/c1-28-24(33)17(9-39-41(36,37)38)29-23(32)10-2-3-11(25(34)35)12(4-10)22-13-5-15(26)18(30)7-20(13)40-21-8-19(31)16(27)6-14(21)22/h2-8,17,30H,9H2,1H3,(H,28,33)(H,29,32)(H,34,35)(H2,36,37,38)
InChIKeyJMXCJYOHISHCFM-UHFFFAOYSA-N
XLogP2.20
TPSA212.70 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.40
LogP ≤ 52.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[[1-(methylamino)-1-oxo-3-phosphonooxypropan-2-yl]carbamoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[[1-(methylamino)-1-oxo-3-phosphonooxypropan-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[[1-(methylamino)-1-oxo-3-phosphonooxypropan-2-yl]carbamoyl]benzoic acid (CID 58978876) is 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[[1-(methylamino)-1-oxo-3-phosphonooxypropan-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[[1-(methylamino)-1-oxo-3-phosphonooxypropan-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[[1-(methylamino)-1-oxo-3-phosphonooxypropan-2-yl]carbamoyl]benzoic acid is CNC(=O)C(COP(=O)(O)O)NC(=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-[[1-(methylamino)-1-oxo-3-phosphonooxypropan-2-yl]carbamoyl]benzoic acid?
The InChIKey is JMXCJYOHISHCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N2O11P/c1-28-24(33)17(9-39-41(36,37)38)29-23(32)10-2-3-11(25(34)35)12(4-10)22-13-5-15(26)18(30)7-20(13)40-21-8-19(31)16(27)6-14(21)22/h2-8,17,30H,9H2,1H3,(H,28,33)(H,29,32)(H,34,35)(H2,36,37,38).
What are the key properties of 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[[1-(methylamino)-1-oxo-3-phosphonooxypropan-2-yl]carbamoyl]benzoic acid?
2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[[1-(methylamino)-1-oxo-3-phosphonooxypropan-2-yl]carbamoyl]benzoic acid has a molecular weight of 592.40 g/mol, XLogP of 2.20, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[[1-(methylamino)-1-oxo-3-phosphonooxypropan-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 58978876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).