(4-benzoylphenyl)methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

C26H22N2O3 — CID 11842989

IUPAC(4-benzoylphenyl)methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESC[C@H](c1ccccc1)n1cncc1C(=O)OCc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C26H22N2O3/c1-19(21-8-4-2-5-9-21)28-18-27-16-24(28)26(30)31-17-20-12-14-23(15-13-20)25(29)22-10-6-3-7-11-22/h2-16,18-19H,17H2,1H3/t19-/m1/s1
InChIKeyWVZMDIKZVKSPKS-LJQANCHMSA-N
MW410.47 g/mol
LogP5.08
Rot. Bonds7

About (4-benzoylphenyl)methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

(4-benzoylphenyl)methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (PubChem CID 11842989) has the molecular formula C26H22N2O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is (4-benzoylphenyl)methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Name(4-benzoylphenyl)methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
PubChem CID11842989
Molecular FormulaC26H22N2O3
Molecular Weight410.47 g/mol
Exact Mass410.16
IUPAC Name(4-benzoylphenyl)methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESC[C@H](c1ccccc1)n1cncc1C(=O)OCc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C26H22N2O3/c1-19(21-8-4-2-5-9-21)28-18-27-16-24(28)26(30)31-17-20-12-14-23(15-13-20)25(29)22-10-6-3-7-11-22/h2-16,18-19H,17H2,1H3/t19-/m1/s1
InChIKeyWVZMDIKZVKSPKS-LJQANCHMSA-N
XLogP5.08
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-benzoylphenyl)methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The IUPAC name of (4-benzoylphenyl)methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (CID 11842989) is (4-benzoylphenyl)methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.
What is the SMILES notation for (4-benzoylphenyl)methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The canonical SMILES for (4-benzoylphenyl)methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is C[C@H](c1ccccc1)n1cncc1C(=O)OCc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of (4-benzoylphenyl)methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The InChIKey is WVZMDIKZVKSPKS-LJQANCHMSA-N. The full InChI is InChI=1S/C26H22N2O3/c1-19(21-8-4-2-5-9-21)28-18-27-16-24(28)26(30)31-17-20-12-14-23(15-13-20)25(29)22-10-6-3-7-11-22/h2-16,18-19H,17H2,1H3/t19-/m1/s1.
What are the key properties of (4-benzoylphenyl)methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
(4-benzoylphenyl)methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate has a molecular weight of 410.47 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoylphenyl)methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is sourced from PubChem (CID 11842989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).