3-(4-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoic acid;6-chloro-5-fluoro-4-hydroxy-3-methyl-1H-quinolin-2-one;6-chloro-7-fluoro-4-hydroxy-3-methyl-1H-quinolin-2-one

C30H23Cl3F3N3O7 — CID 158099908

IUPAC3-(4-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoic acid;6-chloro-5-fluoro-4-hydroxy-3-methyl-1H-quinolin-2-one;6-chloro-7-fluoro-4-hydroxy-3-methyl-1H-quinolin-2-one
SMILESCC(C(=O)O)C(=O)Nc1ccc(Cl)c(F)c1.Cc1c(O)c2c(F)c(Cl)ccc2[nH]c1=O.Cc1c(O)c2cc(Cl)c(F)cc2[nH]c1=O
InChIInChI=1S/C10H9ClFNO3.2C10H7ClFNO2/c1-5(10(15)16)9(14)13-6-2-3-7(11)8(12)4-6;1-4-9(14)5-2-6(11)7(12)3-8(5)13-10(4)15;1-4-9(14)7-6(13-10(4)15)3-2-5(11)8(7)12/h2-5H,1H3,(H,13,14)(H,15,16);2*2-3H,1H3,(H2,13,14,15)
InChIKeyFPCXAFVUBWDZFO-UHFFFAOYSA-N
MW700.88 g/mol
LogP6.81
Rot. Bonds3

About 3-(4-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoic acid;6-chloro-5-fluoro-4-hydroxy-3-methyl-1H-quinolin-2-one;6-chloro-7-fluoro-4-hydroxy-3-methyl-1H-quinolin-2-one

3-(4-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoic acid;6-chloro-5-fluoro-4-hydroxy-3-methyl-1H-quinolin-2-one;6-chloro-7-fluoro-4-hydroxy-3-methyl-1H-quinolin-2-one (PubChem CID 158099908) has the molecular formula C30H23Cl3F3N3O7 and a molecular weight of 700.88 g/mol. Its IUPAC name is 3-(4-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoic acid;6-chloro-5-fluoro-4-hydroxy-3-methyl-1H-quinolin-2-one;6-chloro-7-fluoro-4-hydroxy-3-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-(4-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoic acid;6-chloro-5-fluoro-4-hydroxy-3-methyl-1H-quinolin-2-one;6-chloro-7-fluoro-4-hydroxy-3-methyl-1H-quinolin-2-one
PubChem CID158099908
Molecular FormulaC30H23Cl3F3N3O7
Molecular Weight700.88 g/mol
Exact Mass699.06
IUPAC Name3-(4-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoic acid;6-chloro-5-fluoro-4-hydroxy-3-methyl-1H-quinolin-2-one;6-chloro-7-fluoro-4-hydroxy-3-methyl-1H-quinolin-2-one
SMILESCC(C(=O)O)C(=O)Nc1ccc(Cl)c(F)c1.Cc1c(O)c2c(F)c(Cl)ccc2[nH]c1=O.Cc1c(O)c2cc(Cl)c(F)cc2[nH]c1=O
InChIInChI=1S/C10H9ClFNO3.2C10H7ClFNO2/c1-5(10(15)16)9(14)13-6-2-3-7(11)8(12)4-6;1-4-9(14)5-2-6(11)7(12)3-8(5)13-10(4)15;1-4-9(14)7-6(13-10(4)15)3-2-5(11)8(7)12/h2-5H,1H3,(H,13,14)(H,15,16);2*2-3H,1H3,(H2,13,14,15)
InChIKeyFPCXAFVUBWDZFO-UHFFFAOYSA-N
XLogP6.81
TPSA172.58 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.88
LogP ≤ 56.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoic acid;6-chloro-5-fluoro-4-hydroxy-3-methyl-1H-quinolin-2-one;6-chloro-7-fluoro-4-hydroxy-3-methyl-1H-quinolin-2-one?
The IUPAC name of 3-(4-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoic acid;6-chloro-5-fluoro-4-hydroxy-3-methyl-1H-quinolin-2-one;6-chloro-7-fluoro-4-hydroxy-3-methyl-1H-quinolin-2-one (CID 158099908) is 3-(4-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoic acid;6-chloro-5-fluoro-4-hydroxy-3-methyl-1H-quinolin-2-one;6-chloro-7-fluoro-4-hydroxy-3-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-(4-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoic acid;6-chloro-5-fluoro-4-hydroxy-3-methyl-1H-quinolin-2-one;6-chloro-7-fluoro-4-hydroxy-3-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-(4-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoic acid;6-chloro-5-fluoro-4-hydroxy-3-methyl-1H-quinolin-2-one;6-chloro-7-fluoro-4-hydroxy-3-methyl-1H-quinolin-2-one is CC(C(=O)O)C(=O)Nc1ccc(Cl)c(F)c1.Cc1c(O)c2c(F)c(Cl)ccc2[nH]c1=O.Cc1c(O)c2cc(Cl)c(F)cc2[nH]c1=O.
What is the InChIKey of 3-(4-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoic acid;6-chloro-5-fluoro-4-hydroxy-3-methyl-1H-quinolin-2-one;6-chloro-7-fluoro-4-hydroxy-3-methyl-1H-quinolin-2-one?
The InChIKey is FPCXAFVUBWDZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFNO3.2C10H7ClFNO2/c1-5(10(15)16)9(14)13-6-2-3-7(11)8(12)4-6;1-4-9(14)5-2-6(11)7(12)3-8(5)13-10(4)15;1-4-9(14)7-6(13-10(4)15)3-2-5(11)8(7)12/h2-5H,1H3,(H,13,14)(H,15,16);2*2-3H,1H3,(H2,13,14,15).
What are the key properties of 3-(4-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoic acid;6-chloro-5-fluoro-4-hydroxy-3-methyl-1H-quinolin-2-one;6-chloro-7-fluoro-4-hydroxy-3-methyl-1H-quinolin-2-one?
3-(4-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoic acid;6-chloro-5-fluoro-4-hydroxy-3-methyl-1H-quinolin-2-one;6-chloro-7-fluoro-4-hydroxy-3-methyl-1H-quinolin-2-one has a molecular weight of 700.88 g/mol, XLogP of 6.81, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoic acid;6-chloro-5-fluoro-4-hydroxy-3-methyl-1H-quinolin-2-one;6-chloro-7-fluoro-4-hydroxy-3-methyl-1H-quinolin-2-one is sourced from PubChem (CID 158099908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).