2,3-difluoro-4-(2-iodopropanoyloxy)benzoate

C10H6F2IO4- — CID 154609349

IUPAC2,3-difluoro-4-(2-iodopropanoyloxy)benzoate
SMILESCC(I)C(=O)Oc1ccc(C(=O)[O-])c(F)c1F
InChIInChI=1S/C10H7F2IO4/c1-4(13)10(16)17-6-3-2-5(9(14)15)7(11)8(6)12/h2-4H,1H3,(H,14,15)/p-1
InChIKeyKZJQKLPQFIRFAI-UHFFFAOYSA-M
MW355.05 g/mol
LogP1.06
Rot. Bonds3

About 2,3-difluoro-4-(2-iodopropanoyloxy)benzoate

2,3-difluoro-4-(2-iodopropanoyloxy)benzoate (PubChem CID 154609349) has the molecular formula C10H6F2IO4- and a molecular weight of 355.05 g/mol. Its IUPAC name is 2,3-difluoro-4-(2-iodopropanoyloxy)benzoate.

Molecular Properties

Compound Name2,3-difluoro-4-(2-iodopropanoyloxy)benzoate
PubChem CID154609349
Molecular FormulaC10H6F2IO4-
Molecular Weight355.05 g/mol
Exact Mass354.93
IUPAC Name2,3-difluoro-4-(2-iodopropanoyloxy)benzoate
SMILESCC(I)C(=O)Oc1ccc(C(=O)[O-])c(F)c1F
InChIInChI=1S/C10H7F2IO4/c1-4(13)10(16)17-6-3-2-5(9(14)15)7(11)8(6)12/h2-4H,1H3,(H,14,15)/p-1
InChIKeyKZJQKLPQFIRFAI-UHFFFAOYSA-M
XLogP1.06
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.05
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2,3-difluoro-4-(2-iodopropanoyloxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,3,4-trifluorophenyl) 2-hydroxypropanoate
CID 117051257
(2,3-difluoro-4-methylphenyl) 2,3-difluoro-4-methylbenzoate
CID 20705660
(2,3,4-trifluorophenyl) 2-ethylbutanoate
CID 91695638
1-(2,3-difluoro-4-methoxyphenyl)-2-methylpropan-1-one
CID 58180939
ethyl 2,3-difluoro-4-propan-2-yloxybenzoate
CID 163198291
4-(2-bromoacetyl)oxy-2,3-difluorobenzoic acid
CID 154609531
3-ethoxy-2-fluorobenzoate
CID 86306838
1-O-ethyl 3-O-(2,3,4-trifluorophenyl) 2-ethylpropanedioate
CID 174398828
[4-fluoro-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 90032210
4-(difluoromethoxy)-2,3-difluorobenzoic acid
CID 46311566
2-fluoro-3-iodobenzoate
CID 34174491
3-amino-1-(4-ethoxy-2,3-difluorophenyl)propan-1-one
CID 117329949

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(2-iodopropanoyloxy)benzoate?
The IUPAC name of 2,3-difluoro-4-(2-iodopropanoyloxy)benzoate (CID 154609349) is 2,3-difluoro-4-(2-iodopropanoyloxy)benzoate.
What is the SMILES notation for 2,3-difluoro-4-(2-iodopropanoyloxy)benzoate?
The canonical SMILES for 2,3-difluoro-4-(2-iodopropanoyloxy)benzoate is CC(I)C(=O)Oc1ccc(C(=O)[O-])c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-(2-iodopropanoyloxy)benzoate?
The InChIKey is KZJQKLPQFIRFAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H7F2IO4/c1-4(13)10(16)17-6-3-2-5(9(14)15)7(11)8(6)12/h2-4H,1H3,(H,14,15)/p-1.
What are the key properties of 2,3-difluoro-4-(2-iodopropanoyloxy)benzoate?
2,3-difluoro-4-(2-iodopropanoyloxy)benzoate has a molecular weight of 355.05 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(2-iodopropanoyloxy)benzoate is sourced from PubChem (CID 154609349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).