3-(4-hydroxyphenyl)-2-iodo-3-oxopropanoic acid

C9H7IO4 — CID 129046788

IUPAC3-(4-hydroxyphenyl)-2-iodo-3-oxopropanoic acid
SMILESO=C(O)C(I)C(=O)c1ccc(O)cc1
InChIInChI=1S/C9H7IO4/c10-7(9(13)14)8(12)5-1-3-6(11)4-2-5/h1-4,7,11H,(H,13,14)
InChIKeyNFSANDLVCZJKCO-UHFFFAOYSA-N
MW306.06 g/mol
LogP1.46
Rot. Bonds3

About 3-(4-hydroxyphenyl)-2-iodo-3-oxopropanoic acid

3-(4-hydroxyphenyl)-2-iodo-3-oxopropanoic acid (PubChem CID 129046788) has the molecular formula C9H7IO4 and a molecular weight of 306.06 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-iodo-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2-iodo-3-oxopropanoic acid
PubChem CID129046788
Molecular FormulaC9H7IO4
Molecular Weight306.06 g/mol
Exact Mass305.94
IUPAC Name3-(4-hydroxyphenyl)-2-iodo-3-oxopropanoic acid
SMILESO=C(O)C(I)C(=O)c1ccc(O)cc1
InChIInChI=1S/C9H7IO4/c10-7(9(13)14)8(12)5-1-3-6(11)4-2-5/h1-4,7,11H,(H,13,14)
InChIKeyNFSANDLVCZJKCO-UHFFFAOYSA-N
XLogP1.46
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.06
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-3-(4-hydroxyphenyl)-3-oxopropanoic acid
CID 141155148
(2R)-2-(4-hydroxyphenyl)-2-iodoacetic acid
CID 155461000
3-(3,5-dichlorophenyl)-2-iodo-3-oxopropanoic acid
CID 175128350
4-hydroxy(11C)benzoic acid
CID 11275035
2-hydroxy-1,2-bis(4-hydroxyphenyl)ethanone
CID 15792828
bis(benzene-1,4-diol);carbonic acid
CID 68999082
4-hydroxybenzoic acid;silver
CID 88784168
4-hydroxybenzoic acid;decahydrate
CID 140502755
4-hydroxybenzoic acid;tetrahydrate
CID 158154319
(2S)-2-bromo-1-(4-hydroxyphenyl)-2-phenylethanone
CID 129405100
2-amino-1-(4-hydroxyphenyl)propan-1-one;hydrochloride
CID 22601032
CID 157052563
CID 157052563

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-2-iodo-3-oxopropanoic acid?
The IUPAC name of 3-(4-hydroxyphenyl)-2-iodo-3-oxopropanoic acid (CID 129046788) is 3-(4-hydroxyphenyl)-2-iodo-3-oxopropanoic acid.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-iodo-3-oxopropanoic acid?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-iodo-3-oxopropanoic acid is O=C(O)C(I)C(=O)c1ccc(O)cc1.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-iodo-3-oxopropanoic acid?
The InChIKey is NFSANDLVCZJKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7IO4/c10-7(9(13)14)8(12)5-1-3-6(11)4-2-5/h1-4,7,11H,(H,13,14).
What are the key properties of 3-(4-hydroxyphenyl)-2-iodo-3-oxopropanoic acid?
3-(4-hydroxyphenyl)-2-iodo-3-oxopropanoic acid has a molecular weight of 306.06 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-iodo-3-oxopropanoic acid is sourced from PubChem (CID 129046788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).