2-(2,4-difluorobenzoyl)propanedioate

C10H4F2O5-2 — CID 19379742

IUPAC2-(2,4-difluorobenzoyl)propanedioate
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)/p-2
InChIKeyHHJUCJTZWVUKOM-UHFFFAOYSA-L
MW242.13 g/mol
LogP-1.74
Rot. Bonds4

About 2-(2,4-difluorobenzoyl)propanedioate

2-(2,4-difluorobenzoyl)propanedioate (PubChem CID 19379742) has the molecular formula C10H4F2O5-2 and a molecular weight of 242.13 g/mol. Its IUPAC name is 2-(2,4-difluorobenzoyl)propanedioate.

Molecular Properties

Compound Name2-(2,4-difluorobenzoyl)propanedioate
PubChem CID19379742
Molecular FormulaC10H4F2O5-2
Molecular Weight242.13 g/mol
Exact Mass242.00
IUPAC Name2-(2,4-difluorobenzoyl)propanedioate
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)/p-2
InChIKeyHHJUCJTZWVUKOM-UHFFFAOYSA-L
XLogP-1.74
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.13
LogP ≤ 5-1.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-difluorobenzoyl)propanedioic acid
CID 19379743
(2S)-2-bromo-1-(2,4-difluorophenyl)propan-1-one
CID 9106630
2-amino-3-(2,4-difluorophenyl)-3-oxopropanoic acid
CID 18700465
2,4-difluorobenzoyl bromide
CID 87349807
1-(2,4-difluorophenyl)-2-(4-methylpiperazin-1-yl)propan-1-one
CID 43794426
2,3-dibromo-1-(2,4-difluorophenyl)propan-1-one
CID 130136876
4-(2,4-difluorophenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414908
1-(2,4-difluorophenyl)-2-methylbutan-1-one
CID 43160006
2,4-difluorobenzamide;dihydrochloride
CID 22032026
2-chloro-1-(2,4-difluorophenyl)butan-1-one
CID 130136877
4-fluorophthalate
CID 36688510
1-(2,4-difluorophenyl)-2-(4-fluorophenoxy)propan-1-one
CID 43232352

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorobenzoyl)propanedioate?
The IUPAC name of 2-(2,4-difluorobenzoyl)propanedioate (CID 19379742) is 2-(2,4-difluorobenzoyl)propanedioate.
What is the SMILES notation for 2-(2,4-difluorobenzoyl)propanedioate?
The canonical SMILES for 2-(2,4-difluorobenzoyl)propanedioate is O=C([O-])C(C(=O)[O-])C(=O)c1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorobenzoyl)propanedioate?
The InChIKey is HHJUCJTZWVUKOM-UHFFFAOYSA-L. 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)/p-2.
What are the key properties of 2-(2,4-difluorobenzoyl)propanedioate?
2-(2,4-difluorobenzoyl)propanedioate has a molecular weight of 242.13 g/mol, XLogP of -1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorobenzoyl)propanedioate is sourced from PubChem (CID 19379742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).