2-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]-3-phenylpropanoic acid

C16H16N4O2 — CID 56917338

IUPAC2-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]-3-phenylpropanoic acid
SMILESCc1[nH]cnc1-c1nccn1C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H16N4O2/c1-11-14(19-10-18-11)15-17-7-8-20(15)13(16(21)22)9-12-5-3-2-4-6-12/h2-8,10,13H,9H2,1H3,(H,18,19)(H,21,22)
InChIKeyHADSHKFZUFWJHP-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.45
Rot. Bonds5

About 2-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]-3-phenylpropanoic acid

2-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]-3-phenylpropanoic acid (PubChem CID 56917338) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]-3-phenylpropanoic acid
PubChem CID56917338
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name2-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]-3-phenylpropanoic acid
SMILESCc1[nH]cnc1-c1nccn1C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H16N4O2/c1-11-14(19-10-18-11)15-17-7-8-20(15)13(16(21)22)9-12-5-3-2-4-6-12/h2-8,10,13H,9H2,1H3,(H,18,19)(H,21,22)
InChIKeyHADSHKFZUFWJHP-UHFFFAOYSA-N
XLogP2.45
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]-3-phenylpropanoic acid?
The IUPAC name of 2-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]-3-phenylpropanoic acid (CID 56917338) is 2-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]-3-phenylpropanoic acid is Cc1[nH]cnc1-c1nccn1C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]-3-phenylpropanoic acid?
The InChIKey is HADSHKFZUFWJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-11-14(19-10-18-11)15-17-7-8-20(15)13(16(21)22)9-12-5-3-2-4-6-12/h2-8,10,13H,9H2,1H3,(H,18,19)(H,21,22).
What are the key properties of 2-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]-3-phenylpropanoic acid?
2-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]-3-phenylpropanoic acid has a molecular weight of 296.33 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 56917338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).