3-(2-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoic acid;ethyl 3-(2-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoate

C22H22Cl2F2N2O6 — CID 160759298

IUPAC3-(2-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoic acid;ethyl 3-(2-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoate
SMILESCC(C(=O)O)C(=O)Nc1cccc(F)c1Cl.CCOC(=O)C(C)C(=O)Nc1cccc(F)c1Cl
InChIInChI=1S/C12H13ClFNO3.C10H9ClFNO3/c1-3-18-12(17)7(2)11(16)15-9-6-4-5-8(14)10(9)13;1-5(10(15)16)9(14)13-7-4-2-3-6(12)8(7)11/h4-7H,3H2,1-2H3,(H,15,16);2-5H,1H3,(H,13,14)(H,15,16)
InChIKeyRXVPXJBVJZZJDD-UHFFFAOYSA-N
MW519.33 g/mol
LogP4.76
Rot. Bonds7

About 3-(2-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoic acid;ethyl 3-(2-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoate

3-(2-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoic acid;ethyl 3-(2-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoate (PubChem CID 160759298) has the molecular formula C22H22Cl2F2N2O6 and a molecular weight of 519.33 g/mol. Its IUPAC name is 3-(2-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoic acid;ethyl 3-(2-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Name3-(2-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoic acid;ethyl 3-(2-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoate
PubChem CID160759298
Molecular FormulaC22H22Cl2F2N2O6
Molecular Weight519.33 g/mol
Exact Mass518.08
IUPAC Name3-(2-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoic acid;ethyl 3-(2-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoate
SMILESCC(C(=O)O)C(=O)Nc1cccc(F)c1Cl.CCOC(=O)C(C)C(=O)Nc1cccc(F)c1Cl
InChIInChI=1S/C12H13ClFNO3.C10H9ClFNO3/c1-3-18-12(17)7(2)11(16)15-9-6-4-5-8(14)10(9)13;1-5(10(15)16)9(14)13-7-4-2-3-6(12)8(7)11/h4-7H,3H2,1-2H3,(H,15,16);2-5H,1H3,(H,13,14)(H,15,16)
InChIKeyRXVPXJBVJZZJDD-UHFFFAOYSA-N
XLogP4.76
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.33
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(2-chloro-6-fluoroanilino)-2-methyl-3-oxopropanoic acid
CID 114899076
ethyl 3-(4-fluoroanilino)-2-methyl-3-oxopropanoate
CID 67507786
2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-6-fluorobenzoic acid
CID 61498833
2-methyl-3-oxo-3-[2-(propylamino)anilino]propanoic acid
CID 122065819
(2R)-2-[(2-chloro-3-fluorophenyl)methoxy]propanoic acid
CID 104875534
ethyl 2-[(2-fluorophenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537679
(2S)-2-amino-N-(3-fluoro-2-iodophenyl)propanamide
CID 130498725
3-(2-carboxypropanoylamino)-2-methylbenzoic acid
CID 114898046
4-(3-fluoro-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103498147
2-bromo-N-(2-chloro-3-fluorophenyl)-2-methylpropanamide
CID 164656809
3-(2-ethylsulfonylanilino)-2-methyl-3-oxopropanoic acid
CID 114898053
N-(2-chloro-3-fluorophenyl)-2-methylbenzamide
CID 3784219

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoic acid;ethyl 3-(2-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoate?
The IUPAC name of 3-(2-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoic acid;ethyl 3-(2-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoate (CID 160759298) is 3-(2-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoic acid;ethyl 3-(2-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoate.
What is the SMILES notation for 3-(2-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoic acid;ethyl 3-(2-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoate?
The canonical SMILES for 3-(2-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoic acid;ethyl 3-(2-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoate is CC(C(=O)O)C(=O)Nc1cccc(F)c1Cl.CCOC(=O)C(C)C(=O)Nc1cccc(F)c1Cl.
What is the InChIKey of 3-(2-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoic acid;ethyl 3-(2-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoate?
The InChIKey is RXVPXJBVJZZJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO3.C10H9ClFNO3/c1-3-18-12(17)7(2)11(16)15-9-6-4-5-8(14)10(9)13;1-5(10(15)16)9(14)13-7-4-2-3-6(12)8(7)11/h4-7H,3H2,1-2H3,(H,15,16);2-5H,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-(2-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoic acid;ethyl 3-(2-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoate?
3-(2-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoic acid;ethyl 3-(2-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoate has a molecular weight of 519.33 g/mol, XLogP of 4.76, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoic acid;ethyl 3-(2-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoate is sourced from PubChem (CID 160759298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).