4-(2-iodo-4-methoxycarbonylphenyl)-3-oxobutanoic acid

C12H11IO5 — CID 159975648

IUPAC4-(2-iodo-4-methoxycarbonylphenyl)-3-oxobutanoic acid
SMILESCOC(=O)c1ccc(CC(=O)CC(=O)O)c(I)c1
InChIInChI=1S/C12H11IO5/c1-18-12(17)8-3-2-7(10(13)5-8)4-9(14)6-11(15)16/h2-3,5H,4,6H2,1H3,(H,15,16)
InChIKeyOFCSYOSGQBVLMI-UHFFFAOYSA-N
MW362.12 g/mol
LogP1.66
Rot. Bonds5

About 4-(2-iodo-4-methoxycarbonylphenyl)-3-oxobutanoic acid

4-(2-iodo-4-methoxycarbonylphenyl)-3-oxobutanoic acid (PubChem CID 159975648) has the molecular formula C12H11IO5 and a molecular weight of 362.12 g/mol. Its IUPAC name is 4-(2-iodo-4-methoxycarbonylphenyl)-3-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-iodo-4-methoxycarbonylphenyl)-3-oxobutanoic acid
PubChem CID159975648
Molecular FormulaC12H11IO5
Molecular Weight362.12 g/mol
Exact Mass361.97
IUPAC Name4-(2-iodo-4-methoxycarbonylphenyl)-3-oxobutanoic acid
SMILESCOC(=O)c1ccc(CC(=O)CC(=O)O)c(I)c1
InChIInChI=1S/C12H11IO5/c1-18-12(17)8-3-2-7(10(13)5-8)4-9(14)6-11(15)16/h2-3,5H,4,6H2,1H3,(H,15,16)
InChIKeyOFCSYOSGQBVLMI-UHFFFAOYSA-N
XLogP1.66
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.12
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

methyl 3-iodo-4-(2-methoxy-2-oxoethyl)benzoate
CID 71061943
3-(2-iodo-4-methoxycarbonylanilino)-3-oxopropanoic acid
CID 142435905
methyl 3-iodo-4-(2-iodo-4-methoxycarbonylphenyl)benzoate
CID 11375867
methyl 2-(4-acetyl-2-iodophenyl)acetate
CID 121231892
methyl 4-formyl-3-iodobenzoate
CID 131403378
methyl 4-(dimethylamino)-3-iodobenzoate
CID 44828979
methyl 5,8-diiodonaphthalene-2-carboxylate
CID 121007649
methyl 4-(2-amino-2-oxoethyl)-3-hydroxybenzoate
CID 69030416
2-(4-methoxycarbonylphenyl)acetic acid
CID 10797879
methyl 4-(3-bromo-2-oxopropyl)-3-(chloromethyl)benzoate
CID 134649147
dimethyl 2-(2-oxo-3-sulfanylpropyl)benzene-1,4-dicarboxylate
CID 58139250
4-(2-chloro-5-methoxycarbonylphenyl)butanoic acid
CID 167695064

Frequently Asked Questions

What is the IUPAC name of 4-(2-iodo-4-methoxycarbonylphenyl)-3-oxobutanoic acid?
The IUPAC name of 4-(2-iodo-4-methoxycarbonylphenyl)-3-oxobutanoic acid (CID 159975648) is 4-(2-iodo-4-methoxycarbonylphenyl)-3-oxobutanoic acid.
What is the SMILES notation for 4-(2-iodo-4-methoxycarbonylphenyl)-3-oxobutanoic acid?
The canonical SMILES for 4-(2-iodo-4-methoxycarbonylphenyl)-3-oxobutanoic acid is COC(=O)c1ccc(CC(=O)CC(=O)O)c(I)c1.
What is the InChIKey of 4-(2-iodo-4-methoxycarbonylphenyl)-3-oxobutanoic acid?
The InChIKey is OFCSYOSGQBVLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IO5/c1-18-12(17)8-3-2-7(10(13)5-8)4-9(14)6-11(15)16/h2-3,5H,4,6H2,1H3,(H,15,16).
What are the key properties of 4-(2-iodo-4-methoxycarbonylphenyl)-3-oxobutanoic acid?
4-(2-iodo-4-methoxycarbonylphenyl)-3-oxobutanoic acid has a molecular weight of 362.12 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-iodo-4-methoxycarbonylphenyl)-3-oxobutanoic acid is sourced from PubChem (CID 159975648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).