2-(1-chloro-1,1-difluoro-4-oxo-4-phenylbutan-2-yl)propanedioic acid

C13H11ClF2O5 — CID 175430356

IUPAC2-(1-chloro-1,1-difluoro-4-oxo-4-phenylbutan-2-yl)propanedioic acid
SMILESO=C(CC(C(C(=O)O)C(=O)O)C(F)(F)Cl)c1ccccc1
InChIInChI=1S/C13H11ClF2O5/c14-13(15,16)8(10(11(18)19)12(20)21)6-9(17)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,18,19)(H,20,21)
InChIKeyGYLLNURZJLXZBC-UHFFFAOYSA-N
MW320.67 g/mol
LogP2.49
Rot. Bonds7

About 2-(1-chloro-1,1-difluoro-4-oxo-4-phenylbutan-2-yl)propanedioic acid

2-(1-chloro-1,1-difluoro-4-oxo-4-phenylbutan-2-yl)propanedioic acid (PubChem CID 175430356) has the molecular formula C13H11ClF2O5 and a molecular weight of 320.67 g/mol. Its IUPAC name is 2-(1-chloro-1,1-difluoro-4-oxo-4-phenylbutan-2-yl)propanedioic acid.

Molecular Properties

Compound Name2-(1-chloro-1,1-difluoro-4-oxo-4-phenylbutan-2-yl)propanedioic acid
PubChem CID175430356
Molecular FormulaC13H11ClF2O5
Molecular Weight320.67 g/mol
Exact Mass320.03
IUPAC Name2-(1-chloro-1,1-difluoro-4-oxo-4-phenylbutan-2-yl)propanedioic acid
SMILESO=C(CC(C(C(=O)O)C(=O)O)C(F)(F)Cl)c1ccccc1
InChIInChI=1S/C13H11ClF2O5/c14-13(15,16)8(10(11(18)19)12(20)21)6-9(17)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,18,19)(H,20,21)
InChIKeyGYLLNURZJLXZBC-UHFFFAOYSA-N
XLogP2.49
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.67
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[(2S)-1,1,1-trifluoro-4-oxo-4-phenylbutan-2-yl]propanedioate
CID 168863829
3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136
(2S)-4-oxo-2,4-diphenylbutanoic acid
CID 6950859
(3R)-4,4,5,5,5-pentafluoro-3-hydroxy-1-phenylpentan-1-one
CID 53255086
2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioic acid
CID 67292277
(2R)-4-oxo-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 59018496
(2R)-2-(4-chlorophenyl)-4-oxo-4-phenylbutanoic acid
CID 1483936
(3R)-3-hydroxy-1-phenylbutan-1-one
CID 5324981
(3R,5S)-3,5-dihydroxy-1,7-diphenylheptane-1,7-dione
CID 57327357
(3R)-3-hydroxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 101378731
3,5,5-trifluoro-1-phenylpentane-1,4-dione
CID 175401835
4,4,4-trifluoro-3-(nitromethyl)-1-phenylbutan-1-one
CID 14931928

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloro-1,1-difluoro-4-oxo-4-phenylbutan-2-yl)propanedioic acid?
The IUPAC name of 2-(1-chloro-1,1-difluoro-4-oxo-4-phenylbutan-2-yl)propanedioic acid (CID 175430356) is 2-(1-chloro-1,1-difluoro-4-oxo-4-phenylbutan-2-yl)propanedioic acid.
What is the SMILES notation for 2-(1-chloro-1,1-difluoro-4-oxo-4-phenylbutan-2-yl)propanedioic acid?
The canonical SMILES for 2-(1-chloro-1,1-difluoro-4-oxo-4-phenylbutan-2-yl)propanedioic acid is O=C(CC(C(C(=O)O)C(=O)O)C(F)(F)Cl)c1ccccc1.
What is the InChIKey of 2-(1-chloro-1,1-difluoro-4-oxo-4-phenylbutan-2-yl)propanedioic acid?
The InChIKey is GYLLNURZJLXZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF2O5/c14-13(15,16)8(10(11(18)19)12(20)21)6-9(17)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,18,19)(H,20,21).
What are the key properties of 2-(1-chloro-1,1-difluoro-4-oxo-4-phenylbutan-2-yl)propanedioic acid?
2-(1-chloro-1,1-difluoro-4-oxo-4-phenylbutan-2-yl)propanedioic acid has a molecular weight of 320.67 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloro-1,1-difluoro-4-oxo-4-phenylbutan-2-yl)propanedioic acid is sourced from PubChem (CID 175430356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).