benzene-1,2,4-tricarboxylic acid;1-benzyl-2-phenylimidazole

C25H20N2O6 — CID 22735012

IUPACbenzene-1,2,4-tricarboxylic acid;1-benzyl-2-phenylimidazole
SMILESO=C(O)c1ccc(C(=O)O)c(C(=O)O)c1.c1ccc(Cn2ccnc2-c2ccccc2)cc1
InChIInChI=1S/C16H14N2.C9H6O6/c1-3-7-14(8-4-1)13-18-12-11-17-16(18)15-9-5-2-6-10-15;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-12H,13H2;1-3H,(H,10,11)(H,12,13)(H,14,15)
InChIKeyVXODSVQXJLDRMO-UHFFFAOYSA-N
MW444.44 g/mol
LogP4.38
Rot. Bonds6

About benzene-1,2,4-tricarboxylic acid;1-benzyl-2-phenylimidazole

benzene-1,2,4-tricarboxylic acid;1-benzyl-2-phenylimidazole (PubChem CID 22735012) has the molecular formula C25H20N2O6 and a molecular weight of 444.44 g/mol. Its IUPAC name is benzene-1,2,4-tricarboxylic acid;1-benzyl-2-phenylimidazole.

Molecular Properties

Compound Namebenzene-1,2,4-tricarboxylic acid;1-benzyl-2-phenylimidazole
PubChem CID22735012
Molecular FormulaC25H20N2O6
Molecular Weight444.44 g/mol
Exact Mass444.13
IUPAC Namebenzene-1,2,4-tricarboxylic acid;1-benzyl-2-phenylimidazole
SMILESO=C(O)c1ccc(C(=O)O)c(C(=O)O)c1.c1ccc(Cn2ccnc2-c2ccccc2)cc1
InChIInChI=1S/C16H14N2.C9H6O6/c1-3-7-14(8-4-1)13-18-12-11-17-16(18)15-9-5-2-6-10-15;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-12H,13H2;1-3H,(H,10,11)(H,12,13)(H,14,15)
InChIKeyVXODSVQXJLDRMO-UHFFFAOYSA-N
XLogP4.38
TPSA129.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzene-1,2,4-tricarboxylic acid;1-benzyl-2-phenylimidazole?
The IUPAC name of benzene-1,2,4-tricarboxylic acid;1-benzyl-2-phenylimidazole (CID 22735012) is benzene-1,2,4-tricarboxylic acid;1-benzyl-2-phenylimidazole.
What is the SMILES notation for benzene-1,2,4-tricarboxylic acid;1-benzyl-2-phenylimidazole?
The canonical SMILES for benzene-1,2,4-tricarboxylic acid;1-benzyl-2-phenylimidazole is O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1.c1ccc(Cn2ccnc2-c2ccccc2)cc1.
What is the InChIKey of benzene-1,2,4-tricarboxylic acid;1-benzyl-2-phenylimidazole?
The InChIKey is VXODSVQXJLDRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2.C9H6O6/c1-3-7-14(8-4-1)13-18-12-11-17-16(18)15-9-5-2-6-10-15;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-12H,13H2;1-3H,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of benzene-1,2,4-tricarboxylic acid;1-benzyl-2-phenylimidazole?
benzene-1,2,4-tricarboxylic acid;1-benzyl-2-phenylimidazole has a molecular weight of 444.44 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,4-tricarboxylic acid;1-benzyl-2-phenylimidazole is sourced from PubChem (CID 22735012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).