3-[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]-2-(3-methylphenyl)propanoic acid

C27H26N2O2 — CID 11212033

IUPAC3-[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]-2-(3-methylphenyl)propanoic acid
SMILESCc1ccc(-c2nc(CC(C(=O)O)c3cccc(C)c3)[nH]c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C27H26N2O2/c1-17-7-11-20(12-8-17)25-26(21-13-9-18(2)10-14-21)29-24(28-25)16-23(27(30)31)22-6-4-5-19(3)15-22/h4-15,23H,16H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyDXSYANOZXQNXEJ-UHFFFAOYSA-N
MW410.52 g/mol
LogP6.08
Rot. Bonds6

About 3-[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]-2-(3-methylphenyl)propanoic acid

3-[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]-2-(3-methylphenyl)propanoic acid (PubChem CID 11212033) has the molecular formula C27H26N2O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]-2-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]-2-(3-methylphenyl)propanoic acid
PubChem CID11212033
Molecular FormulaC27H26N2O2
Molecular Weight410.52 g/mol
Exact Mass410.20
IUPAC Name3-[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]-2-(3-methylphenyl)propanoic acid
SMILESCc1ccc(-c2nc(CC(C(=O)O)c3cccc(C)c3)[nH]c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C27H26N2O2/c1-17-7-11-20(12-8-17)25-26(21-13-9-18(2)10-14-21)29-24(28-25)16-23(27(30)31)22-6-4-5-19(3)15-22/h4-15,23H,16H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyDXSYANOZXQNXEJ-UHFFFAOYSA-N
XLogP6.08
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]-2-(3-methylphenyl)propanoic acid?
The IUPAC name of 3-[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]-2-(3-methylphenyl)propanoic acid (CID 11212033) is 3-[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]-2-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]-2-(3-methylphenyl)propanoic acid?
The canonical SMILES for 3-[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]-2-(3-methylphenyl)propanoic acid is Cc1ccc(-c2nc(CC(C(=O)O)c3cccc(C)c3)[nH]c2-c2ccc(C)cc2)cc1.
What is the InChIKey of 3-[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]-2-(3-methylphenyl)propanoic acid?
The InChIKey is DXSYANOZXQNXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2/c1-17-7-11-20(12-8-17)25-26(21-13-9-18(2)10-14-21)29-24(28-25)16-23(27(30)31)22-6-4-5-19(3)15-22/h4-15,23H,16H2,1-3H3,(H,28,29)(H,30,31).
What are the key properties of 3-[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]-2-(3-methylphenyl)propanoic acid?
3-[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]-2-(3-methylphenyl)propanoic acid has a molecular weight of 410.52 g/mol, XLogP of 6.08, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]-2-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 11212033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).