ethyl 1-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-5-phenylimidazole-4-carboxylate

C22H24N2O4 — CID 59325036

IUPACethyl 1-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-5-phenylimidazole-4-carboxylate
SMILESCCOC(=O)c1ncn([C@@H](COC)[C@@H](O)c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C22H24N2O4/c1-3-28-22(26)19-20(16-10-6-4-7-11-16)24(15-23-19)18(14-27-2)21(25)17-12-8-5-9-13-17/h4-13,15,18,21,25H,3,14H2,1-2H3/t18-,21-/m0/s1
InChIKeyYSGMIJYLGBGYEQ-RXVVDRJESA-N
MW380.44 g/mol
LogP3.65
Rot. Bonds8

About ethyl 1-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-5-phenylimidazole-4-carboxylate

ethyl 1-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-5-phenylimidazole-4-carboxylate (PubChem CID 59325036) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is ethyl 1-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-5-phenylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-5-phenylimidazole-4-carboxylate
PubChem CID59325036
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Nameethyl 1-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-5-phenylimidazole-4-carboxylate
SMILESCCOC(=O)c1ncn([C@@H](COC)[C@@H](O)c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C22H24N2O4/c1-3-28-22(26)19-20(16-10-6-4-7-11-16)24(15-23-19)18(14-27-2)21(25)17-12-8-5-9-13-17/h4-13,15,18,21,25H,3,14H2,1-2H3/t18-,21-/m0/s1
InChIKeyYSGMIJYLGBGYEQ-RXVVDRJESA-N
XLogP3.65
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[(1S)-2-ethyl-2-hydroxy-1-phenylbutyl]-5-phenylimidazole-4-carboxylate
CID 59324725
ethyl 5-phenyl-1-propan-2-yltriazole-4-carboxylate
CID 103104608
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-[methoxy(phenyl)methyl]-1,3-oxazole-4-carboxylate
CID 55037618
(3R,4R)-3-(4-ethoxycarbonyl-5-phenylimidazol-1-yl)-4-hydroxypiperidine-1-carboxylic acid
CID 68665205
ethyl 1-[(4-hydroxyoxan-4-yl)methyl]-5-phenylimidazole-4-carboxylate
CID 59324668
diethyl 1-benzylimidazole-4,5-dicarboxylate
CID 852453
ethyl 1-(difluoromethyl)-5-phenyl-4-(trifluoromethyl)pyrazole-3-carboxylate
CID 171093944
ethyl 1-(4-hydroxypiperidin-3-yl)-5-phenylimidazole-4-carboxylate;hydrochloride
CID 68664082
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
ethyl 5-(4-phenylphenyl)-1,3-oxazole-4-carboxylate
CID 100802140

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-5-phenylimidazole-4-carboxylate?
The IUPAC name of ethyl 1-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-5-phenylimidazole-4-carboxylate (CID 59325036) is ethyl 1-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-5-phenylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-5-phenylimidazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-5-phenylimidazole-4-carboxylate is CCOC(=O)c1ncn([C@@H](COC)[C@@H](O)c2ccccc2)c1-c1ccccc1.
What is the InChIKey of ethyl 1-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-5-phenylimidazole-4-carboxylate?
The InChIKey is YSGMIJYLGBGYEQ-RXVVDRJESA-N. The full InChI is InChI=1S/C22H24N2O4/c1-3-28-22(26)19-20(16-10-6-4-7-11-16)24(15-23-19)18(14-27-2)21(25)17-12-8-5-9-13-17/h4-13,15,18,21,25H,3,14H2,1-2H3/t18-,21-/m0/s1.
What are the key properties of ethyl 1-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-5-phenylimidazole-4-carboxylate?
ethyl 1-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-5-phenylimidazole-4-carboxylate has a molecular weight of 380.44 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-5-phenylimidazole-4-carboxylate is sourced from PubChem (CID 59325036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).