ethyl 1-[(1S)-2-ethyl-2-hydroxy-1-phenylbutyl]-5-phenylimidazole-4-carboxylate

C24H28N2O3 — CID 59324725

IUPACethyl 1-[(1S)-2-ethyl-2-hydroxy-1-phenylbutyl]-5-phenylimidazole-4-carboxylate
SMILESCCOC(=O)c1ncn([C@@H](c2ccccc2)C(O)(CC)CC)c1-c1ccccc1
InChIInChI=1S/C24H28N2O3/c1-4-24(28,5-2)22(19-15-11-8-12-16-19)26-17-25-20(23(27)29-6-3)21(26)18-13-9-7-10-14-18/h7-17,22,28H,4-6H2,1-3H3/t22-/m0/s1
InChIKeyMNBZLJMWYATPMJ-QFIPXVFZSA-N
MW392.50 g/mol
LogP4.87
Rot. Bonds8

About ethyl 1-[(1S)-2-ethyl-2-hydroxy-1-phenylbutyl]-5-phenylimidazole-4-carboxylate

ethyl 1-[(1S)-2-ethyl-2-hydroxy-1-phenylbutyl]-5-phenylimidazole-4-carboxylate (PubChem CID 59324725) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is ethyl 1-[(1S)-2-ethyl-2-hydroxy-1-phenylbutyl]-5-phenylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(1S)-2-ethyl-2-hydroxy-1-phenylbutyl]-5-phenylimidazole-4-carboxylate
PubChem CID59324725
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Nameethyl 1-[(1S)-2-ethyl-2-hydroxy-1-phenylbutyl]-5-phenylimidazole-4-carboxylate
SMILESCCOC(=O)c1ncn([C@@H](c2ccccc2)C(O)(CC)CC)c1-c1ccccc1
InChIInChI=1S/C24H28N2O3/c1-4-24(28,5-2)22(19-15-11-8-12-16-19)26-17-25-20(23(27)29-6-3)21(26)18-13-9-7-10-14-18/h7-17,22,28H,4-6H2,1-3H3/t22-/m0/s1
InChIKeyMNBZLJMWYATPMJ-QFIPXVFZSA-N
XLogP4.87
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-5-phenylimidazole-4-carboxylate
CID 59325036
ethyl 1-(2-hydroxy-2-methylpropyl)-5-phenyltriazole-4-carboxylate
CID 103104600
ethyl 1-(difluoromethyl)-5-phenyl-4-(trifluoromethyl)pyrazole-3-carboxylate
CID 171093944
ethyl 1-[(1R,2R)-2-methylcyclohexyl]-5-phenylimidazole-4-carboxylate
CID 70278098
ethyl 1-methyl-5-(4-methylphenyl)imidazole-4-carboxylate
CID 14735438
ethyl 5-phenyl-1-propan-2-yltriazole-4-carboxylate
CID 103104608
ethyl 1-[(4-hydroxyoxan-4-yl)methyl]-5-phenylimidazole-4-carboxylate
CID 59324668
diethyl 1-benzylimidazole-4,5-dicarboxylate
CID 852453
(3R,4R)-3-(4-ethoxycarbonyl-5-phenylimidazol-1-yl)-4-hydroxypiperidine-1-carboxylic acid
CID 68665205
ethyl 1-(4-hydroxypiperidin-3-yl)-5-phenylimidazole-4-carboxylate;hydrochloride
CID 68664082
ethyl 5-amino-1-(3,3-dimethylbutan-2-yl)imidazole-4-carboxylate
CID 113458027
ethyl 1-(3-fluoropropyl)-5-phenyltriazole-4-carboxylate
CID 103104588

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(1S)-2-ethyl-2-hydroxy-1-phenylbutyl]-5-phenylimidazole-4-carboxylate?
The IUPAC name of ethyl 1-[(1S)-2-ethyl-2-hydroxy-1-phenylbutyl]-5-phenylimidazole-4-carboxylate (CID 59324725) is ethyl 1-[(1S)-2-ethyl-2-hydroxy-1-phenylbutyl]-5-phenylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(1S)-2-ethyl-2-hydroxy-1-phenylbutyl]-5-phenylimidazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(1S)-2-ethyl-2-hydroxy-1-phenylbutyl]-5-phenylimidazole-4-carboxylate is CCOC(=O)c1ncn([C@@H](c2ccccc2)C(O)(CC)CC)c1-c1ccccc1.
What is the InChIKey of ethyl 1-[(1S)-2-ethyl-2-hydroxy-1-phenylbutyl]-5-phenylimidazole-4-carboxylate?
The InChIKey is MNBZLJMWYATPMJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-4-24(28,5-2)22(19-15-11-8-12-16-19)26-17-25-20(23(27)29-6-3)21(26)18-13-9-7-10-14-18/h7-17,22,28H,4-6H2,1-3H3/t22-/m0/s1.
What are the key properties of ethyl 1-[(1S)-2-ethyl-2-hydroxy-1-phenylbutyl]-5-phenylimidazole-4-carboxylate?
ethyl 1-[(1S)-2-ethyl-2-hydroxy-1-phenylbutyl]-5-phenylimidazole-4-carboxylate has a molecular weight of 392.50 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(1S)-2-ethyl-2-hydroxy-1-phenylbutyl]-5-phenylimidazole-4-carboxylate is sourced from PubChem (CID 59324725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).