sodium 2-(2-amino-3-benzoyl-5-fluorophenyl)acetate

C15H11FNNaO3 — CID 23710984

IUPACsodium 2-(2-amino-3-benzoyl-5-fluorophenyl)acetate
SMILESNc1c(CC(=O)[O-])cc(F)cc1C(=O)c1ccccc1.[Na+]
InChIInChI=1S/C15H12FNO3.Na/c16-11-6-10(7-13(18)19)14(17)12(8-11)15(20)9-4-2-1-3-5-9;/h1-6,8H,7,17H2,(H,18,19);/q;+1/p-1
InChIKeyINGJJNIBASRNBH-UHFFFAOYSA-M
MW295.25 g/mol
LogP-2.06
Rot. Bonds4

About sodium 2-(2-amino-3-benzoyl-5-fluorophenyl)acetate

sodium 2-(2-amino-3-benzoyl-5-fluorophenyl)acetate (PubChem CID 23710984) has the molecular formula C15H11FNNaO3 and a molecular weight of 295.25 g/mol. Its IUPAC name is sodium 2-(2-amino-3-benzoyl-5-fluorophenyl)acetate.

Molecular Properties

Compound Namesodium 2-(2-amino-3-benzoyl-5-fluorophenyl)acetate
PubChem CID23710984
Molecular FormulaC15H11FNNaO3
Molecular Weight295.25 g/mol
Exact Mass295.06
IUPAC Namesodium 2-(2-amino-3-benzoyl-5-fluorophenyl)acetate
SMILESNc1c(CC(=O)[O-])cc(F)cc1C(=O)c1ccccc1.[Na+]
InChIInChI=1S/C15H12FNO3.Na/c16-11-6-10(7-13(18)19)14(17)12(8-11)15(20)9-4-2-1-3-5-9;/h1-6,8H,7,17H2,(H,18,19);/q;+1/p-1
InChIKeyINGJJNIBASRNBH-UHFFFAOYSA-M
XLogP-2.06
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 5-2.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Bromfenac
CID 60726
Amfenac
CID 2136
Bromfenac sodium anhydrous
CID 23693301
Sodium 2-(2-amino-3-benzoylphenyl)acetate
CID 23665728
Amfenac Sodium
CID 23663941
Sodium 2-[2-amino-5-fluoro-3-(4-methylsulfanylbenzoyl)phenyl]acetate
CID 23682931
Sodium 2-(2-amino-3-benzoyl-5-chlorophenyl)acetate
CID 23684693
Sodium 2-[2-amino-3-(4-fluorobenzoyl)phenyl]acetate
CID 23684695
2-Amino-3-(4-chlorobenzoyl)benzeneacetic acid sodium salt
CID 23684696
Sodium 2-[2-amino-3-(4-chlorobenzoyl)-5-methylphenyl]acetate
CID 23711000
Sodium 2-[2-amino-3-(4-chlorobenzoyl)-5-fluorophenyl]acetate
CID 23711005
2-Aminophenylglyoxylate
CID 3782987

Frequently Asked Questions

What is the IUPAC name of sodium 2-(2-amino-3-benzoyl-5-fluorophenyl)acetate?
The IUPAC name of sodium 2-(2-amino-3-benzoyl-5-fluorophenyl)acetate (CID 23710984) is sodium 2-(2-amino-3-benzoyl-5-fluorophenyl)acetate.
What is the SMILES notation for sodium 2-(2-amino-3-benzoyl-5-fluorophenyl)acetate?
The canonical SMILES for sodium 2-(2-amino-3-benzoyl-5-fluorophenyl)acetate is Nc1c(CC(=O)[O-])cc(F)cc1C(=O)c1ccccc1.[Na+].
What is the InChIKey of sodium 2-(2-amino-3-benzoyl-5-fluorophenyl)acetate?
The InChIKey is INGJJNIBASRNBH-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H12FNO3.Na/c16-11-6-10(7-13(18)19)14(17)12(8-11)15(20)9-4-2-1-3-5-9;/h1-6,8H,7,17H2,(H,18,19);/q;+1/p-1.
What are the key properties of sodium 2-(2-amino-3-benzoyl-5-fluorophenyl)acetate?
sodium 2-(2-amino-3-benzoyl-5-fluorophenyl)acetate has a molecular weight of 295.25 g/mol, XLogP of -2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(2-amino-3-benzoyl-5-fluorophenyl)acetate is sourced from PubChem (CID 23710984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).