2-hydroxy-2-(3-iodo-5-propanoylphenyl)acetic acid

C11H11IO4 — CID 134657433

IUPAC2-hydroxy-2-(3-iodo-5-propanoylphenyl)acetic acid
SMILESCCC(=O)c1cc(I)cc(C(O)C(=O)O)c1
InChIInChI=1S/C11H11IO4/c1-2-9(13)6-3-7(5-8(12)4-6)10(14)11(15)16/h3-5,10,14H,2H2,1H3,(H,15,16)
InChIKeyWFZGRCGIRIPMEK-UHFFFAOYSA-N
MW334.11 g/mol
LogP2.00
Rot. Bonds4

About 2-hydroxy-2-(3-iodo-5-propanoylphenyl)acetic acid

2-hydroxy-2-(3-iodo-5-propanoylphenyl)acetic acid (PubChem CID 134657433) has the molecular formula C11H11IO4 and a molecular weight of 334.11 g/mol. Its IUPAC name is 2-hydroxy-2-(3-iodo-5-propanoylphenyl)acetic acid.

Molecular Properties

Compound Name2-hydroxy-2-(3-iodo-5-propanoylphenyl)acetic acid
PubChem CID134657433
Molecular FormulaC11H11IO4
Molecular Weight334.11 g/mol
Exact Mass333.97
IUPAC Name2-hydroxy-2-(3-iodo-5-propanoylphenyl)acetic acid
SMILESCCC(=O)c1cc(I)cc(C(O)C(=O)O)c1
InChIInChI=1S/C11H11IO4/c1-2-9(13)6-3-7(5-8(12)4-6)10(14)11(15)16/h3-5,10,14H,2H2,1H3,(H,15,16)
InChIKeyWFZGRCGIRIPMEK-UHFFFAOYSA-N
XLogP2.00
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.11
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-2-(2-iodo-4-propanoylphenyl)acetic acid
CID 134657448
2-[3-(3-chloropropanoyl)-5-ethylphenyl]-2-hydroxyacetic acid
CID 134655933
ethyl 3-iodo-5-propanoylbenzoate
CID 134641129
2-[3-bromo-5-(3-bromopropanoyl)phenyl]-2-hydroxyacetic acid
CID 134656150
2-hydroxy-2-(3-methylsulfanyl-4-propanoylphenyl)acetic acid
CID 134657808
2-[3-(3-bromopropanoyl)-5-methylphenyl]-2-hydroxyacetic acid
CID 134657720
2-hydroxy-2-(3-propanoyl-4-sulfanylphenyl)acetic acid
CID 118844351
2-[3-chloro-5-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid
CID 134656340
2-[3-(3-chloropropanoyl)-5-sulfanylphenyl]-2-hydroxyacetic acid
CID 134657560
(2R)-2-(3,5-dimethylphenyl)-2-hydroxyacetic acid
CID 57035958
2-hydroxy-2-(2-methylsulfanyl-5-propanoylphenyl)acetic acid
CID 119013866
2-(3-fluoro-4,5-diiodophenyl)-2-hydroxyacetic acid
CID 131214006

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(3-iodo-5-propanoylphenyl)acetic acid?
The IUPAC name of 2-hydroxy-2-(3-iodo-5-propanoylphenyl)acetic acid (CID 134657433) is 2-hydroxy-2-(3-iodo-5-propanoylphenyl)acetic acid.
What is the SMILES notation for 2-hydroxy-2-(3-iodo-5-propanoylphenyl)acetic acid?
The canonical SMILES for 2-hydroxy-2-(3-iodo-5-propanoylphenyl)acetic acid is CCC(=O)c1cc(I)cc(C(O)C(=O)O)c1.
What is the InChIKey of 2-hydroxy-2-(3-iodo-5-propanoylphenyl)acetic acid?
The InChIKey is WFZGRCGIRIPMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IO4/c1-2-9(13)6-3-7(5-8(12)4-6)10(14)11(15)16/h3-5,10,14H,2H2,1H3,(H,15,16).
What are the key properties of 2-hydroxy-2-(3-iodo-5-propanoylphenyl)acetic acid?
2-hydroxy-2-(3-iodo-5-propanoylphenyl)acetic acid has a molecular weight of 334.11 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(3-iodo-5-propanoylphenyl)acetic acid is sourced from PubChem (CID 134657433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).