2-[4-[4-(2-carboxypropan-2-yl)phenyl]iodanuidylphenyl]-2-methylpropanoic acid

C20H22IO4- — CID 140670155

IUPAC2-[4-[4-(2-carboxypropan-2-yl)phenyl]iodanuidylphenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc([I-]c2ccc(C(C)(C)C(=O)O)cc2)cc1
InChIInChI=1S/C20H22IO4/c1-19(2,17(22)23)13-5-9-15(10-6-13)21-16-11-7-14(8-12-16)20(3,4)18(24)25/h5-12H,1-4H3,(H,22,23)(H,24,25)/q-1
InChIKeyHBTOWBXWEDYEPG-UHFFFAOYSA-N
MW453.30 g/mol
LogP0.54
Rot. Bonds6

About 2-[4-[4-(2-carboxypropan-2-yl)phenyl]iodanuidylphenyl]-2-methylpropanoic acid

2-[4-[4-(2-carboxypropan-2-yl)phenyl]iodanuidylphenyl]-2-methylpropanoic acid (PubChem CID 140670155) has the molecular formula C20H22IO4- and a molecular weight of 453.30 g/mol. Its IUPAC name is 2-[4-[4-(2-carboxypropan-2-yl)phenyl]iodanuidylphenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[4-(2-carboxypropan-2-yl)phenyl]iodanuidylphenyl]-2-methylpropanoic acid
PubChem CID140670155
Molecular FormulaC20H22IO4-
Molecular Weight453.30 g/mol
Exact Mass453.06
IUPAC Name2-[4-[4-(2-carboxypropan-2-yl)phenyl]iodanuidylphenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc([I-]c2ccc(C(C)(C)C(=O)O)cc2)cc1
InChIInChI=1S/C20H22IO4/c1-19(2,17(22)23)13-5-9-15(10-6-13)21-16-11-7-14(8-12-16)20(3,4)18(24)25/h5-12H,1-4H3,(H,22,23)(H,24,25)/q-1
InChIKeyHBTOWBXWEDYEPG-UHFFFAOYSA-N
XLogP0.54
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.30
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

magnesium;hydride;2-methyl-2-phenylpropanoic acid
CID 174669783
2-[4-(4-chlorophenyl)phenyl]-2-methylpropanoic acid
CID 82039106
2-methyl-2-[4-(2-oxoethyl)phenyl]propanoic acid
CID 141497215
methyl 2-methyl-2-(4-methylphenyl)propanoate;2-methyl-2-(4-methylphenyl)propanoic acid
CID 160807405
2-methyl-2-[4-(4-nitrophenyl)phenyl]propanoic acid
CID 82039226
2-[4-(3-chloroprop-1-enyl)phenyl]-2-methylpropanoic acid
CID 169478108
2-methyl-2-[4-(3-methylazetidin-1-yl)phenyl]propanoic acid
CID 80555820
2-methyl-2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid
CID 10059881
phenyliodanuidylbenzene;2,2,2-trifluoroacetic acid
CID 161042300
2-[4-(2,3-dimethylphenyl)phenyl]-2-methylpropanoic acid
CID 82092597
2-[4-(3-chlorophenyl)phenyl]-2-methylpropanoic acid
CID 10236331
2-[4-(2,2-dicyanoethenylamino)phenyl]-2-methylpropanoic acid
CID 168542488

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-carboxypropan-2-yl)phenyl]iodanuidylphenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[4-(2-carboxypropan-2-yl)phenyl]iodanuidylphenyl]-2-methylpropanoic acid (CID 140670155) is 2-[4-[4-(2-carboxypropan-2-yl)phenyl]iodanuidylphenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[4-(2-carboxypropan-2-yl)phenyl]iodanuidylphenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[4-(2-carboxypropan-2-yl)phenyl]iodanuidylphenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1ccc([I-]c2ccc(C(C)(C)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[4-(2-carboxypropan-2-yl)phenyl]iodanuidylphenyl]-2-methylpropanoic acid?
The InChIKey is HBTOWBXWEDYEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22IO4/c1-19(2,17(22)23)13-5-9-15(10-6-13)21-16-11-7-14(8-12-16)20(3,4)18(24)25/h5-12H,1-4H3,(H,22,23)(H,24,25)/q-1.
What are the key properties of 2-[4-[4-(2-carboxypropan-2-yl)phenyl]iodanuidylphenyl]-2-methylpropanoic acid?
2-[4-[4-(2-carboxypropan-2-yl)phenyl]iodanuidylphenyl]-2-methylpropanoic acid has a molecular weight of 453.30 g/mol, XLogP of 0.54, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-carboxypropan-2-yl)phenyl]iodanuidylphenyl]-2-methylpropanoic acid is sourced from PubChem (CID 140670155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).