2,2-difluoro-3-(4-iodo-3-methylbenzoyl)oxy-4-methylpentanoic acid

C14H15F2IO4 — CID 156523141

IUPAC2,2-difluoro-3-(4-iodo-3-methylbenzoyl)oxy-4-methylpentanoic acid
SMILESCc1cc(C(=O)OC(C(C)C)C(F)(F)C(=O)O)ccc1I
InChIInChI=1S/C14H15F2IO4/c1-7(2)11(14(15,16)13(19)20)21-12(18)9-4-5-10(17)8(3)6-9/h4-7,11H,1-3H3,(H,19,20)
InChIKeyRROAAJFGLSKDCL-UHFFFAOYSA-N
MW412.17 g/mol
LogP3.50
Rot. Bonds5

About 2,2-difluoro-3-(4-iodo-3-methylbenzoyl)oxy-4-methylpentanoic acid

2,2-difluoro-3-(4-iodo-3-methylbenzoyl)oxy-4-methylpentanoic acid (PubChem CID 156523141) has the molecular formula C14H15F2IO4 and a molecular weight of 412.17 g/mol. Its IUPAC name is 2,2-difluoro-3-(4-iodo-3-methylbenzoyl)oxy-4-methylpentanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-(4-iodo-3-methylbenzoyl)oxy-4-methylpentanoic acid
PubChem CID156523141
Molecular FormulaC14H15F2IO4
Molecular Weight412.17 g/mol
Exact Mass412.00
IUPAC Name2,2-difluoro-3-(4-iodo-3-methylbenzoyl)oxy-4-methylpentanoic acid
SMILESCc1cc(C(=O)OC(C(C)C)C(F)(F)C(=O)O)ccc1I
InChIInChI=1S/C14H15F2IO4/c1-7(2)11(14(15,16)13(19)20)21-12(18)9-4-5-10(17)8(3)6-9/h4-7,11H,1-3H3,(H,19,20)
InChIKeyRROAAJFGLSKDCL-UHFFFAOYSA-N
XLogP3.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.17
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoro-4-methyl-3-(2,3,6-triiodobenzoyl)oxypentanoic acid
CID 155617893
3-(2,4-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoic acid
CID 155617916
2,2-difluoro-4-methyl-3-(4-nitrobenzoyl)oxypentanoic acid
CID 171599764
3-(3,5-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate
CID 170533688
3-acetyloxy-2,2-difluoro-4-methylpentanoic acid
CID 164747279
2,2-difluoro-4-methyl-3-[2,3,5,6-tetrafluoro-4-(4-iodophenoxy)benzoyl]oxypentanoic acid
CID 156523135
2,2-difluoro-3-(2-hydroxy-3,4-diiodobenzoyl)oxy-4-methylpentanoate
CID 155617890
3-[4-[2-(4-ethenylphenoxy)acetyl]oxy-3-iodobenzoyl]oxy-2,2-difluoro-4-methylpentanoate
CID 176831552
3-(4-tert-butylbenzoyl)oxy-2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
CID 156523144
3-benzoyloxy-2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
CID 156523145
2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate
CID 156684701
2,2-difluoro-4-methyl-3-methylsulfanylcarbonyloxypentanoic acid
CID 168744782

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(4-iodo-3-methylbenzoyl)oxy-4-methylpentanoic acid?
The IUPAC name of 2,2-difluoro-3-(4-iodo-3-methylbenzoyl)oxy-4-methylpentanoic acid (CID 156523141) is 2,2-difluoro-3-(4-iodo-3-methylbenzoyl)oxy-4-methylpentanoic acid.
What is the SMILES notation for 2,2-difluoro-3-(4-iodo-3-methylbenzoyl)oxy-4-methylpentanoic acid?
The canonical SMILES for 2,2-difluoro-3-(4-iodo-3-methylbenzoyl)oxy-4-methylpentanoic acid is Cc1cc(C(=O)OC(C(C)C)C(F)(F)C(=O)O)ccc1I.
What is the InChIKey of 2,2-difluoro-3-(4-iodo-3-methylbenzoyl)oxy-4-methylpentanoic acid?
The InChIKey is RROAAJFGLSKDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2IO4/c1-7(2)11(14(15,16)13(19)20)21-12(18)9-4-5-10(17)8(3)6-9/h4-7,11H,1-3H3,(H,19,20).
What are the key properties of 2,2-difluoro-3-(4-iodo-3-methylbenzoyl)oxy-4-methylpentanoic acid?
2,2-difluoro-3-(4-iodo-3-methylbenzoyl)oxy-4-methylpentanoic acid has a molecular weight of 412.17 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(4-iodo-3-methylbenzoyl)oxy-4-methylpentanoic acid is sourced from PubChem (CID 156523141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).