2-[4-(2,4-difluorophenyl)-3-fluorophenyl]-3-ethoxy-2-methyl-3-oxopropanoic acid

C18H15F3O4 — CID 21406747

IUPAC2-[4-(2,4-difluorophenyl)-3-fluorophenyl]-3-ethoxy-2-methyl-3-oxopropanoic acid
SMILESCCOC(=O)C(C)(C(=O)O)c1ccc(-c2ccc(F)cc2F)c(F)c1
InChIInChI=1S/C18H15F3O4/c1-3-25-17(24)18(2,16(22)23)10-4-6-12(14(20)8-10)13-7-5-11(19)9-15(13)21/h4-9H,3H2,1-2H3,(H,22,23)
InChIKeyGCSRPTQFOVJPPV-UHFFFAOYSA-N
MW352.31 g/mol
LogP3.68
Rot. Bonds5

About 2-[4-(2,4-difluorophenyl)-3-fluorophenyl]-3-ethoxy-2-methyl-3-oxopropanoic acid

2-[4-(2,4-difluorophenyl)-3-fluorophenyl]-3-ethoxy-2-methyl-3-oxopropanoic acid (PubChem CID 21406747) has the molecular formula C18H15F3O4 and a molecular weight of 352.31 g/mol. Its IUPAC name is 2-[4-(2,4-difluorophenyl)-3-fluorophenyl]-3-ethoxy-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name2-[4-(2,4-difluorophenyl)-3-fluorophenyl]-3-ethoxy-2-methyl-3-oxopropanoic acid
PubChem CID21406747
Molecular FormulaC18H15F3O4
Molecular Weight352.31 g/mol
Exact Mass352.09
IUPAC Name2-[4-(2,4-difluorophenyl)-3-fluorophenyl]-3-ethoxy-2-methyl-3-oxopropanoic acid
SMILESCCOC(=O)C(C)(C(=O)O)c1ccc(-c2ccc(F)cc2F)c(F)c1
InChIInChI=1S/C18H15F3O4/c1-3-25-17(24)18(2,16(22)23)10-4-6-12(14(20)8-10)13-7-5-11(19)9-15(13)21/h4-9H,3H2,1-2H3,(H,22,23)
InChIKeyGCSRPTQFOVJPPV-UHFFFAOYSA-N
XLogP3.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-fluoro-4-phenylphenyl)-2-hydroxypropanoate
CID 13423264
3-ethoxy-2-(6-methoxynaphthalen-2-yl)-2-methyl-3-oxopropanoic acid
CID 101052171
ethyl 2-(3,4-difluorophenyl)-2-hydroxypropanoate
CID 62215035
ethyl (2S)-2-(3,4-difluorophenyl)-2-hydroxypropanoate
CID 94376533
ethyl 2-(2,4-difluoroanilino)-2-methylpropanoate
CID 115128672
ethyl 4-amino-2-(2,4-difluorophenyl)-2-methylbutanoate
CID 117049865
ethyl 2-(2,4-difluorophenyl)-2,3-dimethylbutanoate
CID 117047913
ethyl 2-(aminomethyl)-2-[(2,4-difluorophenyl)methyl]pentanoate
CID 106488224
ethyl 3-(2,4-difluorophenyl)-3-hydroxybutanoate
CID 55071402
ethyl (3S)-3-amino-3-(2,4-difluorophenyl)butanoate
CID 67025344
ethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanoate
CID 107289959
2-ethoxycarbonyl-2-(4-fluorophenyl)-4-methylpentanoic acid
CID 103974807

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-difluorophenyl)-3-fluorophenyl]-3-ethoxy-2-methyl-3-oxopropanoic acid?
The IUPAC name of 2-[4-(2,4-difluorophenyl)-3-fluorophenyl]-3-ethoxy-2-methyl-3-oxopropanoic acid (CID 21406747) is 2-[4-(2,4-difluorophenyl)-3-fluorophenyl]-3-ethoxy-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 2-[4-(2,4-difluorophenyl)-3-fluorophenyl]-3-ethoxy-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 2-[4-(2,4-difluorophenyl)-3-fluorophenyl]-3-ethoxy-2-methyl-3-oxopropanoic acid is CCOC(=O)C(C)(C(=O)O)c1ccc(-c2ccc(F)cc2F)c(F)c1.
What is the InChIKey of 2-[4-(2,4-difluorophenyl)-3-fluorophenyl]-3-ethoxy-2-methyl-3-oxopropanoic acid?
The InChIKey is GCSRPTQFOVJPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3O4/c1-3-25-17(24)18(2,16(22)23)10-4-6-12(14(20)8-10)13-7-5-11(19)9-15(13)21/h4-9H,3H2,1-2H3,(H,22,23).
What are the key properties of 2-[4-(2,4-difluorophenyl)-3-fluorophenyl]-3-ethoxy-2-methyl-3-oxopropanoic acid?
2-[4-(2,4-difluorophenyl)-3-fluorophenyl]-3-ethoxy-2-methyl-3-oxopropanoic acid has a molecular weight of 352.31 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-difluorophenyl)-3-fluorophenyl]-3-ethoxy-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 21406747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).