1-(2-hydroxy-2-methylpropyl)-4-phenylimidazole-2-carbaldehyde;1-[(2S)-2-hydroxypropyl]-4-phenylimidazole-2-carbaldehyde;1-[(2R)-2-hydroxypropyl]-4-phenylimidazole-2-carbaldehyde

C40H44N6O6 — CID 159037791

IUPAC1-(2-hydroxy-2-methylpropyl)-4-phenylimidazole-2-carbaldehyde;1-[(2S)-2-hydroxypropyl]-4-phenylimidazole-2-carbaldehyde;1-[(2R)-2-hydroxypropyl]-4-phenylimidazole-2-carbaldehyde
SMILESCC(C)(O)Cn1cc(-c2ccccc2)nc1C=O.C[C@@H](O)Cn1cc(-c2ccccc2)nc1C=O.C[C@H](O)Cn1cc(-c2ccccc2)nc1C=O
InChIInChI=1S/C14H16N2O2.2C13H14N2O2/c1-14(2,18)10-16-8-12(15-13(16)9-17)11-6-4-3-5-7-11;2*1-10(17)7-15-8-12(14-13(15)9-16)11-5-3-2-4-6-11/h3-9,18H,10H2,1-2H3;2*2-6,8-10,17H,7H2,1H3/t;2*10-/m.10/s1
InChIKeyJVQZXODKJUDILW-SCRBEDTGSA-N
MW704.83 g/mol
LogP5.62
Rot. Bonds12

About 1-(2-hydroxy-2-methylpropyl)-4-phenylimidazole-2-carbaldehyde;1-[(2S)-2-hydroxypropyl]-4-phenylimidazole-2-carbaldehyde;1-[(2R)-2-hydroxypropyl]-4-phenylimidazole-2-carbaldehyde

1-(2-hydroxy-2-methylpropyl)-4-phenylimidazole-2-carbaldehyde;1-[(2S)-2-hydroxypropyl]-4-phenylimidazole-2-carbaldehyde;1-[(2R)-2-hydroxypropyl]-4-phenylimidazole-2-carbaldehyde (PubChem CID 159037791) has the molecular formula C40H44N6O6 and a molecular weight of 704.83 g/mol. Its IUPAC name is 1-(2-hydroxy-2-methylpropyl)-4-phenylimidazole-2-carbaldehyde;1-[(2S)-2-hydroxypropyl]-4-phenylimidazole-2-carbaldehyde;1-[(2R)-2-hydroxypropyl]-4-phenylimidazole-2-carbaldehyde.

Molecular Properties

Compound Name1-(2-hydroxy-2-methylpropyl)-4-phenylimidazole-2-carbaldehyde;1-[(2S)-2-hydroxypropyl]-4-phenylimidazole-2-carbaldehyde;1-[(2R)-2-hydroxypropyl]-4-phenylimidazole-2-carbaldehyde
PubChem CID159037791
Molecular FormulaC40H44N6O6
Molecular Weight704.83 g/mol
Exact Mass704.33
IUPAC Name1-(2-hydroxy-2-methylpropyl)-4-phenylimidazole-2-carbaldehyde;1-[(2S)-2-hydroxypropyl]-4-phenylimidazole-2-carbaldehyde;1-[(2R)-2-hydroxypropyl]-4-phenylimidazole-2-carbaldehyde
SMILESCC(C)(O)Cn1cc(-c2ccccc2)nc1C=O.C[C@@H](O)Cn1cc(-c2ccccc2)nc1C=O.C[C@H](O)Cn1cc(-c2ccccc2)nc1C=O
InChIInChI=1S/C14H16N2O2.2C13H14N2O2/c1-14(2,18)10-16-8-12(15-13(16)9-17)11-6-4-3-5-7-11;2*1-10(17)7-15-8-12(14-13(15)9-16)11-5-3-2-4-6-11/h3-9,18H,10H2,1-2H3;2*2-6,8-10,17H,7H2,1H3/t;2*10-/m.10/s1
InChIKeyJVQZXODKJUDILW-SCRBEDTGSA-N
XLogP5.62
TPSA165.36 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.83
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2-methylpropyl)-4-phenylimidazole-2-carbaldehyde;1-[(2S)-2-hydroxypropyl]-4-phenylimidazole-2-carbaldehyde;1-[(2R)-2-hydroxypropyl]-4-phenylimidazole-2-carbaldehyde?
The IUPAC name of 1-(2-hydroxy-2-methylpropyl)-4-phenylimidazole-2-carbaldehyde;1-[(2S)-2-hydroxypropyl]-4-phenylimidazole-2-carbaldehyde;1-[(2R)-2-hydroxypropyl]-4-phenylimidazole-2-carbaldehyde (CID 159037791) is 1-(2-hydroxy-2-methylpropyl)-4-phenylimidazole-2-carbaldehyde;1-[(2S)-2-hydroxypropyl]-4-phenylimidazole-2-carbaldehyde;1-[(2R)-2-hydroxypropyl]-4-phenylimidazole-2-carbaldehyde.
What is the SMILES notation for 1-(2-hydroxy-2-methylpropyl)-4-phenylimidazole-2-carbaldehyde;1-[(2S)-2-hydroxypropyl]-4-phenylimidazole-2-carbaldehyde;1-[(2R)-2-hydroxypropyl]-4-phenylimidazole-2-carbaldehyde?
The canonical SMILES for 1-(2-hydroxy-2-methylpropyl)-4-phenylimidazole-2-carbaldehyde;1-[(2S)-2-hydroxypropyl]-4-phenylimidazole-2-carbaldehyde;1-[(2R)-2-hydroxypropyl]-4-phenylimidazole-2-carbaldehyde is CC(C)(O)Cn1cc(-c2ccccc2)nc1C=O.C[C@@H](O)Cn1cc(-c2ccccc2)nc1C=O.C[C@H](O)Cn1cc(-c2ccccc2)nc1C=O.
What is the InChIKey of 1-(2-hydroxy-2-methylpropyl)-4-phenylimidazole-2-carbaldehyde;1-[(2S)-2-hydroxypropyl]-4-phenylimidazole-2-carbaldehyde;1-[(2R)-2-hydroxypropyl]-4-phenylimidazole-2-carbaldehyde?
The InChIKey is JVQZXODKJUDILW-SCRBEDTGSA-N. The full InChI is InChI=1S/C14H16N2O2.2C13H14N2O2/c1-14(2,18)10-16-8-12(15-13(16)9-17)11-6-4-3-5-7-11;2*1-10(17)7-15-8-12(14-13(15)9-16)11-5-3-2-4-6-11/h3-9,18H,10H2,1-2H3;2*2-6,8-10,17H,7H2,1H3/t;2*10-/m.10/s1.
What are the key properties of 1-(2-hydroxy-2-methylpropyl)-4-phenylimidazole-2-carbaldehyde;1-[(2S)-2-hydroxypropyl]-4-phenylimidazole-2-carbaldehyde;1-[(2R)-2-hydroxypropyl]-4-phenylimidazole-2-carbaldehyde?
1-(2-hydroxy-2-methylpropyl)-4-phenylimidazole-2-carbaldehyde;1-[(2S)-2-hydroxypropyl]-4-phenylimidazole-2-carbaldehyde;1-[(2R)-2-hydroxypropyl]-4-phenylimidazole-2-carbaldehyde has a molecular weight of 704.83 g/mol, XLogP of 5.62, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2-methylpropyl)-4-phenylimidazole-2-carbaldehyde;1-[(2S)-2-hydroxypropyl]-4-phenylimidazole-2-carbaldehyde;1-[(2R)-2-hydroxypropyl]-4-phenylimidazole-2-carbaldehyde is sourced from PubChem (CID 159037791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).