2-anilino-2-(4-iodophenyl)-3-oxobutanoic acid

C16H14INO3 — CID 174648599

IUPAC2-anilino-2-(4-iodophenyl)-3-oxobutanoic acid
SMILESCC(=O)C(Nc1ccccc1)(C(=O)O)c1ccc(I)cc1
InChIInChI=1S/C16H14INO3/c1-11(19)16(15(20)21,12-7-9-13(17)10-8-12)18-14-5-3-2-4-6-14/h2-10,18H,1H3,(H,20,21)
InChIKeyUGAMOUCWBHYBCI-UHFFFAOYSA-N
MW395.20 g/mol
LogP3.27
Rot. Bonds5

About 2-anilino-2-(4-iodophenyl)-3-oxobutanoic acid

2-anilino-2-(4-iodophenyl)-3-oxobutanoic acid (PubChem CID 174648599) has the molecular formula C16H14INO3 and a molecular weight of 395.20 g/mol. Its IUPAC name is 2-anilino-2-(4-iodophenyl)-3-oxobutanoic acid.

Molecular Properties

Compound Name2-anilino-2-(4-iodophenyl)-3-oxobutanoic acid
PubChem CID174648599
Molecular FormulaC16H14INO3
Molecular Weight395.20 g/mol
Exact Mass395.00
IUPAC Name2-anilino-2-(4-iodophenyl)-3-oxobutanoic acid
SMILESCC(=O)C(Nc1ccccc1)(C(=O)O)c1ccc(I)cc1
InChIInChI=1S/C16H14INO3/c1-11(19)16(15(20)21,12-7-9-13(17)10-8-12)18-14-5-3-2-4-6-14/h2-10,18H,1H3,(H,20,21)
InChIKeyUGAMOUCWBHYBCI-UHFFFAOYSA-N
XLogP3.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.20
LogP ≤ 53.27
H-Bond Donors ≤ 52
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

acetic acid;1-tert-butyl-4-iodobenzene
CID 172850232
iodobenzene;propan-2-one
CID 159413459
dimethyl 2,2-bis(4-iodoanilino)propanedioate
CID 13331486
2-anilino-2-hydroxypropanoic acid
CID 159388558
2-anilino-2-(4-methylphenyl)propanoic acid
CID 60992300
3-anilino-3-methyl-4-phenylbutan-2-one
CID 131859757
2-anilino-2-(4-bromophenyl)propanoic acid
CID 60990809
2-anilino-2-methylpentanoic acid
CID 60992039
N-[4-[1-hydroxy-1-(4-iodophenyl)ethyl]phenyl]acetamide
CID 71145880
N-(4-iodophenyl)acetamide
CID 12147
2-anilino-N,2,2-triphenylacetamide
CID 2168373
2-anilino-3,3,3-trifluoro-2-methylpropanoic acid
CID 106523306

Frequently Asked Questions

What is the IUPAC name of 2-anilino-2-(4-iodophenyl)-3-oxobutanoic acid?
The IUPAC name of 2-anilino-2-(4-iodophenyl)-3-oxobutanoic acid (CID 174648599) is 2-anilino-2-(4-iodophenyl)-3-oxobutanoic acid.
What is the SMILES notation for 2-anilino-2-(4-iodophenyl)-3-oxobutanoic acid?
The canonical SMILES for 2-anilino-2-(4-iodophenyl)-3-oxobutanoic acid is CC(=O)C(Nc1ccccc1)(C(=O)O)c1ccc(I)cc1.
What is the InChIKey of 2-anilino-2-(4-iodophenyl)-3-oxobutanoic acid?
The InChIKey is UGAMOUCWBHYBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14INO3/c1-11(19)16(15(20)21,12-7-9-13(17)10-8-12)18-14-5-3-2-4-6-14/h2-10,18H,1H3,(H,20,21).
What are the key properties of 2-anilino-2-(4-iodophenyl)-3-oxobutanoic acid?
2-anilino-2-(4-iodophenyl)-3-oxobutanoic acid has a molecular weight of 395.20 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-2-(4-iodophenyl)-3-oxobutanoic acid is sourced from PubChem (CID 174648599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).