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

C12H12F2O4 — CID 114899612

IUPAC2-[(2,4-difluorophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
SMILESCOC(=O)C(C)(Cc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C12H12F2O4/c1-12(10(15)16,11(17)18-2)6-7-3-4-8(13)5-9(7)14/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyWAOSWLHROYVGRT-UHFFFAOYSA-N
MW258.22 g/mol
LogP1.77
Rot. Bonds4

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

2-[(2,4-difluorophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid (PubChem CID 114899612) has the molecular formula C12H12F2O4 and a molecular weight of 258.22 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name2-[(2,4-difluorophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
PubChem CID114899612
Molecular FormulaC12H12F2O4
Molecular Weight258.22 g/mol
Exact Mass258.07
IUPAC Name2-[(2,4-difluorophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
SMILESCOC(=O)C(C)(Cc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C12H12F2O4/c1-12(10(15)16,11(17)18-2)6-7-3-4-8(13)5-9(7)14/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyWAOSWLHROYVGRT-UHFFFAOYSA-N
XLogP1.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 51.77
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

2-[(4-fluorophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899520
3-(2,4-difluorophenyl)-2,2-difluoropropanoic acid
CID 116838253
2-[(2,5-difluorophenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid
CID 114900104
2,4-difluoro-1-(2,2,2-trimethoxyethyl)benzene
CID 64561411
3-amino-2-[(4-fluoro-2-methylphenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 114899883
2-[(2-chloro-4-nitrophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899672
2-[(3-fluoro-4-nitrophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899599
(2,4-difluorophenyl)methylcarbamic acid
CID 23207286
2-[(4-iodophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899572
methyl 2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 177118891
methyl 2-(2,4-difluorophenoxy)acetate
CID 23434554
2-[(2,4-difluorophenyl)methylamino]ethyl 2,2-dimethylpropanoate
CID 82532966

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid?
The IUPAC name of 2-[(2,4-difluorophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid (CID 114899612) is 2-[(2,4-difluorophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 2-[(2,4-difluorophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 2-[(2,4-difluorophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid is COC(=O)C(C)(Cc1ccc(F)cc1F)C(=O)O.
What is the InChIKey of 2-[(2,4-difluorophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid?
The InChIKey is WAOSWLHROYVGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O4/c1-12(10(15)16,11(17)18-2)6-7-3-4-8(13)5-9(7)14/h3-5H,6H2,1-2H3,(H,15,16).
What are the key properties of 2-[(2,4-difluorophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid?
2-[(2,4-difluorophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid has a molecular weight of 258.22 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114899612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).