4-(2-iodophenyl)-4-oxobutanoic acid

C10H9IO3 — CID 24727008

IUPAC4-(2-iodophenyl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccccc1I
InChIInChI=1S/C10H9IO3/c11-8-4-2-1-3-7(8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)
InChIKeyVKSQADFTANGJKC-UHFFFAOYSA-N
MW304.08 g/mol
LogP2.34
Rot. Bonds4

About 4-(2-iodophenyl)-4-oxobutanoic acid

4-(2-iodophenyl)-4-oxobutanoic acid (PubChem CID 24727008) has the molecular formula C10H9IO3 and a molecular weight of 304.08 g/mol. Its IUPAC name is 4-(2-iodophenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-iodophenyl)-4-oxobutanoic acid
PubChem CID24727008
Molecular FormulaC10H9IO3
Molecular Weight304.08 g/mol
Exact Mass303.96
IUPAC Name4-(2-iodophenyl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccccc1I
InChIInChI=1S/C10H9IO3/c11-8-4-2-1-3-7(8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)
InChIKeyVKSQADFTANGJKC-UHFFFAOYSA-N
XLogP2.34
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.08
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-(2-iodophenyl)-7-oxoheptanoic acid
CID 24727011
1-(2-iodophenyl)-4,4-dimethylpentan-1-one
CID 114970054
4-(2-acetylphenyl)-4-oxobutanoic acid
CID 67451977
4-[(2-iodobenzoyl)amino]butanoic acid
CID 16775783
1-(2-iodophenyl)-2-nitroethanone
CID 130707599
4-oxo-4-(2-phenoxyphenyl)butanoic acid
CID 11536339
sodium;butanedioic acid;hydride;phthalic acid
CID 174701100
2-cyclopropyl-1-(2-iodophenyl)ethanone
CID 114974685
methyl 3-(2-iodophenyl)-3-oxopropanoate
CID 2759370
2-[carboxymethyl-(2-iodobenzoyl)amino]acetic acid
CID 63651599
1,4-bis(2-hydroxyphenyl)butane-1,4-dione
CID 3624355
2-[(2-iodobenzoyl)amino]pentanedioic acid
CID 3028418

Frequently Asked Questions

What is the IUPAC name of 4-(2-iodophenyl)-4-oxobutanoic acid?
The IUPAC name of 4-(2-iodophenyl)-4-oxobutanoic acid (CID 24727008) is 4-(2-iodophenyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-iodophenyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-iodophenyl)-4-oxobutanoic acid is O=C(O)CCC(=O)c1ccccc1I.
What is the InChIKey of 4-(2-iodophenyl)-4-oxobutanoic acid?
The InChIKey is VKSQADFTANGJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9IO3/c11-8-4-2-1-3-7(8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14).
What are the key properties of 4-(2-iodophenyl)-4-oxobutanoic acid?
4-(2-iodophenyl)-4-oxobutanoic acid has a molecular weight of 304.08 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-iodophenyl)-4-oxobutanoic acid is sourced from PubChem (CID 24727008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).