methyl 4-[1-hydroxy-2-imidazol-1-yl-1-(4-pyridin-4-ylphenyl)ethyl]benzoate

C24H21N3O3 — CID 14988704

IUPACmethyl 4-[1-hydroxy-2-imidazol-1-yl-1-(4-pyridin-4-ylphenyl)ethyl]benzoate
SMILESCOC(=O)c1ccc(C(O)(Cn2ccnc2)c2ccc(-c3ccncc3)cc2)cc1
InChIInChI=1S/C24H21N3O3/c1-30-23(28)20-4-8-22(9-5-20)24(29,16-27-15-14-26-17-27)21-6-2-18(3-7-21)19-10-12-25-13-11-19/h2-15,17,29H,16H2,1H3
InChIKeyFEIHQFWMBNKXPK-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.67
Rot. Bonds6

About methyl 4-[1-hydroxy-2-imidazol-1-yl-1-(4-pyridin-4-ylphenyl)ethyl]benzoate

methyl 4-[1-hydroxy-2-imidazol-1-yl-1-(4-pyridin-4-ylphenyl)ethyl]benzoate (PubChem CID 14988704) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is methyl 4-[1-hydroxy-2-imidazol-1-yl-1-(4-pyridin-4-ylphenyl)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-hydroxy-2-imidazol-1-yl-1-(4-pyridin-4-ylphenyl)ethyl]benzoate
PubChem CID14988704
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Namemethyl 4-[1-hydroxy-2-imidazol-1-yl-1-(4-pyridin-4-ylphenyl)ethyl]benzoate
SMILESCOC(=O)c1ccc(C(O)(Cn2ccnc2)c2ccc(-c3ccncc3)cc2)cc1
InChIInChI=1S/C24H21N3O3/c1-30-23(28)20-4-8-22(9-5-20)24(29,16-27-15-14-26-17-27)21-6-2-18(3-7-21)19-10-12-25-13-11-19/h2-15,17,29H,16H2,1H3
InChIKeyFEIHQFWMBNKXPK-UHFFFAOYSA-N
XLogP3.67
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-hydroxy-2-imidazol-1-yl-1-(4-pyridin-4-ylphenyl)ethyl]benzoate?
The IUPAC name of methyl 4-[1-hydroxy-2-imidazol-1-yl-1-(4-pyridin-4-ylphenyl)ethyl]benzoate (CID 14988704) is methyl 4-[1-hydroxy-2-imidazol-1-yl-1-(4-pyridin-4-ylphenyl)ethyl]benzoate.
What is the SMILES notation for methyl 4-[1-hydroxy-2-imidazol-1-yl-1-(4-pyridin-4-ylphenyl)ethyl]benzoate?
The canonical SMILES for methyl 4-[1-hydroxy-2-imidazol-1-yl-1-(4-pyridin-4-ylphenyl)ethyl]benzoate is COC(=O)c1ccc(C(O)(Cn2ccnc2)c2ccc(-c3ccncc3)cc2)cc1.
What is the InChIKey of methyl 4-[1-hydroxy-2-imidazol-1-yl-1-(4-pyridin-4-ylphenyl)ethyl]benzoate?
The InChIKey is FEIHQFWMBNKXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3/c1-30-23(28)20-4-8-22(9-5-20)24(29,16-27-15-14-26-17-27)21-6-2-18(3-7-21)19-10-12-25-13-11-19/h2-15,17,29H,16H2,1H3.
What are the key properties of methyl 4-[1-hydroxy-2-imidazol-1-yl-1-(4-pyridin-4-ylphenyl)ethyl]benzoate?
methyl 4-[1-hydroxy-2-imidazol-1-yl-1-(4-pyridin-4-ylphenyl)ethyl]benzoate has a molecular weight of 399.45 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-hydroxy-2-imidazol-1-yl-1-(4-pyridin-4-ylphenyl)ethyl]benzoate is sourced from PubChem (CID 14988704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).