2-[(4-iodophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid

C12H13IO4 — CID 114899572

IUPAC2-[(4-iodophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
SMILESCOC(=O)C(C)(Cc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C12H13IO4/c1-12(10(14)15,11(16)17-2)7-8-3-5-9(13)6-4-8/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyIGRZQIGEDGNCPV-UHFFFAOYSA-N
MW348.14 g/mol
LogP2.10
Rot. Bonds4

About 2-[(4-iodophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid

2-[(4-iodophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid (PubChem CID 114899572) has the molecular formula C12H13IO4 and a molecular weight of 348.14 g/mol. Its IUPAC name is 2-[(4-iodophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name2-[(4-iodophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
PubChem CID114899572
Molecular FormulaC12H13IO4
Molecular Weight348.14 g/mol
Exact Mass347.99
IUPAC Name2-[(4-iodophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
SMILESCOC(=O)C(C)(Cc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C12H13IO4/c1-12(10(14)15,11(16)17-2)7-8-3-5-9(13)6-4-8/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyIGRZQIGEDGNCPV-UHFFFAOYSA-N
XLogP2.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.14
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-fluorophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899520
methyl (2S)-3-amino-2-benzyl-2-methyl-3-oxopropanoate
CID 10933012
2-ethyl-2-[(4-iodophenyl)methyl]butanoic acid
CID 65479075
2-[(3-fluoro-4-nitrophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899599
2-[(4-iodophenyl)methyl]-2,3-dimethylbutanoic acid
CID 83149161
3-ethoxy-2-[(4-hydroxyphenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 103973782
[3-(4-iodophenyl)-2,2-dimethylpropyl]carbamic acid
CID 69036950
3-methoxy-2-methyl-3-oxo-2-(pyrimidin-2-ylmethyl)propanoic acid
CID 114899673
2-[(5-bromothiophen-2-yl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899636
ethyl (2R)-2-amino-3-(4-iodophenyl)-2-methylpropanoate
CID 131875959
3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-2,2-dimethylpropanoic acid
CID 156541484
2-[(2,4-difluorophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899612

Frequently Asked Questions

What is the IUPAC name of 2-[(4-iodophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid?
The IUPAC name of 2-[(4-iodophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid (CID 114899572) is 2-[(4-iodophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 2-[(4-iodophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 2-[(4-iodophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid is COC(=O)C(C)(Cc1ccc(I)cc1)C(=O)O.
What is the InChIKey of 2-[(4-iodophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid?
The InChIKey is IGRZQIGEDGNCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IO4/c1-12(10(14)15,11(16)17-2)7-8-3-5-9(13)6-4-8/h3-6H,7H2,1-2H3,(H,14,15).
What are the key properties of 2-[(4-iodophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid?
2-[(4-iodophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid has a molecular weight of 348.14 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-iodophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114899572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).