2-[5-[iodo(phenyl)methyl]-4-methyl-2-phenylimidazol-4-yl]acetic acid

C19H17IN2O2 — CID 70578693

IUPAC2-[5-[iodo(phenyl)methyl]-4-methyl-2-phenylimidazol-4-yl]acetic acid
SMILESCC1(CC(=O)O)N=C(c2ccccc2)N=C1C(I)c1ccccc1
InChIInChI=1S/C19H17IN2O2/c1-19(12-15(23)24)17(16(20)13-8-4-2-5-9-13)21-18(22-19)14-10-6-3-7-11-14/h2-11,16H,12H2,1H3,(H,23,24)
InChIKeyDKBKWOQBEDGOMB-UHFFFAOYSA-N
MW432.26 g/mol
LogP4.30
Rot. Bonds5

About 2-[5-[iodo(phenyl)methyl]-4-methyl-2-phenylimidazol-4-yl]acetic acid

2-[5-[iodo(phenyl)methyl]-4-methyl-2-phenylimidazol-4-yl]acetic acid (PubChem CID 70578693) has the molecular formula C19H17IN2O2 and a molecular weight of 432.26 g/mol. Its IUPAC name is 2-[5-[iodo(phenyl)methyl]-4-methyl-2-phenylimidazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[iodo(phenyl)methyl]-4-methyl-2-phenylimidazol-4-yl]acetic acid
PubChem CID70578693
Molecular FormulaC19H17IN2O2
Molecular Weight432.26 g/mol
Exact Mass432.03
IUPAC Name2-[5-[iodo(phenyl)methyl]-4-methyl-2-phenylimidazol-4-yl]acetic acid
SMILESCC1(CC(=O)O)N=C(c2ccccc2)N=C1C(I)c1ccccc1
InChIInChI=1S/C19H17IN2O2/c1-19(12-15(23)24)17(16(20)13-8-4-2-5-9-13)21-18(22-19)14-10-6-3-7-11-14/h2-11,16H,12H2,1H3,(H,23,24)
InChIKeyDKBKWOQBEDGOMB-UHFFFAOYSA-N
XLogP4.30
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.26
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[iodo(phenyl)methyl]-4-methyl-2-phenylimidazol-4-yl]acetic acid?
The IUPAC name of 2-[5-[iodo(phenyl)methyl]-4-methyl-2-phenylimidazol-4-yl]acetic acid (CID 70578693) is 2-[5-[iodo(phenyl)methyl]-4-methyl-2-phenylimidazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-[iodo(phenyl)methyl]-4-methyl-2-phenylimidazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-[iodo(phenyl)methyl]-4-methyl-2-phenylimidazol-4-yl]acetic acid is CC1(CC(=O)O)N=C(c2ccccc2)N=C1C(I)c1ccccc1.
What is the InChIKey of 2-[5-[iodo(phenyl)methyl]-4-methyl-2-phenylimidazol-4-yl]acetic acid?
The InChIKey is DKBKWOQBEDGOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17IN2O2/c1-19(12-15(23)24)17(16(20)13-8-4-2-5-9-13)21-18(22-19)14-10-6-3-7-11-14/h2-11,16H,12H2,1H3,(H,23,24).
What are the key properties of 2-[5-[iodo(phenyl)methyl]-4-methyl-2-phenylimidazol-4-yl]acetic acid?
2-[5-[iodo(phenyl)methyl]-4-methyl-2-phenylimidazol-4-yl]acetic acid has a molecular weight of 432.26 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[iodo(phenyl)methyl]-4-methyl-2-phenylimidazol-4-yl]acetic acid is sourced from PubChem (CID 70578693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).