2-[4-[3-(4-fluorobenzoyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid

C23H18FNO6 — CID 10432410

IUPAC2-[4-[3-(4-fluorobenzoyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
SMILESCc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)c(C(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C23H18FNO6/c1-12-9-16(25-22(28)23(29)30)10-13(2)21(12)31-17-7-8-19(26)18(11-17)20(27)14-3-5-15(24)6-4-14/h3-11,26H,1-2H3,(H,25,28)(H,29,30)
InChIKeyYCYREPMLKQUCTN-UHFFFAOYSA-N
MW423.40 g/mol
LogP4.19
Rot. Bonds5

About 2-[4-[3-(4-fluorobenzoyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid

2-[4-[3-(4-fluorobenzoyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid (PubChem CID 10432410) has the molecular formula C23H18FNO6 and a molecular weight of 423.40 g/mol. Its IUPAC name is 2-[4-[3-(4-fluorobenzoyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-[3-(4-fluorobenzoyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
PubChem CID10432410
Molecular FormulaC23H18FNO6
Molecular Weight423.40 g/mol
Exact Mass423.11
IUPAC Name2-[4-[3-(4-fluorobenzoyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
SMILESCc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)c(C(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C23H18FNO6/c1-12-9-16(25-22(28)23(29)30)10-13(2)21(12)31-17-7-8-19(26)18(11-17)20(27)14-3-5-15(24)6-4-14/h3-11,26H,1-2H3,(H,25,28)(H,29,30)
InChIKeyYCYREPMLKQUCTN-UHFFFAOYSA-N
XLogP4.19
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[3-(4-fluorobenzoyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic 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-[4-[3-(4-fluorobenzoyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid?
The IUPAC name of 2-[4-[3-(4-fluorobenzoyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid (CID 10432410) is 2-[4-[3-(4-fluorobenzoyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-[3-(4-fluorobenzoyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid?
The canonical SMILES for 2-[4-[3-(4-fluorobenzoyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid is Cc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)c(C(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 2-[4-[3-(4-fluorobenzoyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid?
The InChIKey is YCYREPMLKQUCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FNO6/c1-12-9-16(25-22(28)23(29)30)10-13(2)21(12)31-17-7-8-19(26)18(11-17)20(27)14-3-5-15(24)6-4-14/h3-11,26H,1-2H3,(H,25,28)(H,29,30).
What are the key properties of 2-[4-[3-(4-fluorobenzoyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid?
2-[4-[3-(4-fluorobenzoyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid has a molecular weight of 423.40 g/mol, XLogP of 4.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-fluorobenzoyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid is sourced from PubChem (CID 10432410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).