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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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).