3-[3-[2-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]phenoxy]-2-oxopropanoic acid

C30H22N2O4 — CID 59107126

IUPAC3-[3-[2-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]phenoxy]-2-oxopropanoic acid
SMILESO=C(O)C(=O)COc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1
InChIInChI=1S/C30H22N2O4/c33-26(30(34)35)19-36-23-15-9-14-22(18-23)24-16-7-8-17-25(24)29-31-27(20-10-3-1-4-11-20)28(32-29)21-12-5-2-6-13-21/h1-18H,19H2,(H,31,32)(H,34,35)
InChIKeyACMLUYVFKREVSB-UHFFFAOYSA-N
MW474.52 g/mol
LogP6.11
Rot. Bonds8

About 3-[3-[2-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]phenoxy]-2-oxopropanoic acid

3-[3-[2-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]phenoxy]-2-oxopropanoic acid (PubChem CID 59107126) has the molecular formula C30H22N2O4 and a molecular weight of 474.52 g/mol. Its IUPAC name is 3-[3-[2-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]phenoxy]-2-oxopropanoic acid.

Molecular Properties

Compound Name3-[3-[2-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]phenoxy]-2-oxopropanoic acid
PubChem CID59107126
Molecular FormulaC30H22N2O4
Molecular Weight474.52 g/mol
Exact Mass474.16
IUPAC Name3-[3-[2-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]phenoxy]-2-oxopropanoic acid
SMILESO=C(O)C(=O)COc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1
InChIInChI=1S/C30H22N2O4/c33-26(30(34)35)19-36-23-15-9-14-22(18-23)24-16-7-8-17-25(24)29-31-27(20-10-3-1-4-11-20)28(32-29)21-12-5-2-6-13-21/h1-18H,19H2,(H,31,32)(H,34,35)
InChIKeyACMLUYVFKREVSB-UHFFFAOYSA-N
XLogP6.11
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]phenoxy]-2-oxopropanoic acid?
The IUPAC name of 3-[3-[2-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]phenoxy]-2-oxopropanoic acid (CID 59107126) is 3-[3-[2-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]phenoxy]-2-oxopropanoic acid.
What is the SMILES notation for 3-[3-[2-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]phenoxy]-2-oxopropanoic acid?
The canonical SMILES for 3-[3-[2-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]phenoxy]-2-oxopropanoic acid is O=C(O)C(=O)COc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1.
What is the InChIKey of 3-[3-[2-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]phenoxy]-2-oxopropanoic acid?
The InChIKey is ACMLUYVFKREVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2O4/c33-26(30(34)35)19-36-23-15-9-14-22(18-23)24-16-7-8-17-25(24)29-31-27(20-10-3-1-4-11-20)28(32-29)21-12-5-2-6-13-21/h1-18H,19H2,(H,31,32)(H,34,35).
What are the key properties of 3-[3-[2-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]phenoxy]-2-oxopropanoic acid?
3-[3-[2-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]phenoxy]-2-oxopropanoic acid has a molecular weight of 474.52 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]phenoxy]-2-oxopropanoic acid is sourced from PubChem (CID 59107126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).