2-(2,4-difluorobenzoyl)propanedioic acid

C10H6F2O5 — CID 19379743

IUPAC2-(2,4-difluorobenzoyl)propanedioic acid
SMILESO=C(O)C(C(=O)O)C(=O)c1ccc(F)cc1F
InChIInChI=1S/C10H6F2O5/c11-4-1-2-5(6(12)3-4)8(13)7(9(14)15)10(16)17/h1-3,7H,(H,14,15)(H,16,17)
InChIKeyHHJUCJTZWVUKOM-UHFFFAOYSA-N
MW244.15 g/mol
LogP0.93
Rot. Bonds4

About 2-(2,4-difluorobenzoyl)propanedioic acid

2-(2,4-difluorobenzoyl)propanedioic acid (PubChem CID 19379743) has the molecular formula C10H6F2O5 and a molecular weight of 244.15 g/mol. Its IUPAC name is 2-(2,4-difluorobenzoyl)propanedioic acid.

Molecular Properties

Compound Name2-(2,4-difluorobenzoyl)propanedioic acid
PubChem CID19379743
Molecular FormulaC10H6F2O5
Molecular Weight244.15 g/mol
Exact Mass244.02
IUPAC Name2-(2,4-difluorobenzoyl)propanedioic acid
SMILESO=C(O)C(C(=O)O)C(=O)c1ccc(F)cc1F
InChIInChI=1S/C10H6F2O5/c11-4-1-2-5(6(12)3-4)8(13)7(9(14)15)10(16)17/h1-3,7H,(H,14,15)(H,16,17)
InChIKeyHHJUCJTZWVUKOM-UHFFFAOYSA-N
XLogP0.93
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.15
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-difluorobenzoyl)propanedioate
CID 19379742
2-amino-3-(2,4-difluorophenyl)-3-oxopropanoic acid
CID 18700465
4-(2,4-difluorophenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414908
(2S)-2-bromo-1-(2,4-difluorophenyl)propan-1-one
CID 9106630
2,4-difluorobenzoyl bromide
CID 87349807
2,4-difluorobenzoic acid;2,5-difluorobenzoic acid
CID 161054103
3-amino-4-(2,4-difluorophenyl)-4-oxobutanamide;hydrate
CID 170876365
2,3-dibromo-1-(2,4-difluorophenyl)propan-1-one
CID 130136876
1-(2,4-difluorophenyl)-2-methylbutan-1-one
CID 43160006
2,4-difluorobenzamide;dihydrochloride
CID 22032026
2-amino-1-(2,4-difluorophenyl)pent-4-en-1-one
CID 116606900
2-chloro-1-(2,4-difluorophenyl)butan-1-one
CID 130136877

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorobenzoyl)propanedioic acid?
The IUPAC name of 2-(2,4-difluorobenzoyl)propanedioic acid (CID 19379743) is 2-(2,4-difluorobenzoyl)propanedioic acid.
What is the SMILES notation for 2-(2,4-difluorobenzoyl)propanedioic acid?
The canonical SMILES for 2-(2,4-difluorobenzoyl)propanedioic acid is O=C(O)C(C(=O)O)C(=O)c1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorobenzoyl)propanedioic acid?
The InChIKey is HHJUCJTZWVUKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F2O5/c11-4-1-2-5(6(12)3-4)8(13)7(9(14)15)10(16)17/h1-3,7H,(H,14,15)(H,16,17).
What are the key properties of 2-(2,4-difluorobenzoyl)propanedioic acid?
2-(2,4-difluorobenzoyl)propanedioic acid has a molecular weight of 244.15 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorobenzoyl)propanedioic acid is sourced from PubChem (CID 19379743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).