(2S)-1-(2,4-dichlorophenoxy)-3-(2-methylimidazol-1-yl)propan-2-ol

C13H14Cl2N2O2 — CID 697663

IUPAC(2S)-1-(2,4-dichlorophenoxy)-3-(2-methylimidazol-1-yl)propan-2-ol
SMILESCc1nccn1C[C@H](O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H14Cl2N2O2/c1-9-16-4-5-17(9)7-11(18)8-19-13-3-2-10(14)6-12(13)15/h2-6,11,18H,7-8H2,1H3/t11-/m0/s1
InChIKeyNUHXGNDYRXJOPH-NSHDSACASA-N
MW301.17 g/mol
LogP2.94
Rot. Bonds5

About (2S)-1-(2,4-dichlorophenoxy)-3-(2-methylimidazol-1-yl)propan-2-ol

(2S)-1-(2,4-dichlorophenoxy)-3-(2-methylimidazol-1-yl)propan-2-ol (PubChem CID 697663) has the molecular formula C13H14Cl2N2O2 and a molecular weight of 301.17 g/mol. Its IUPAC name is (2S)-1-(2,4-dichlorophenoxy)-3-(2-methylimidazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2,4-dichlorophenoxy)-3-(2-methylimidazol-1-yl)propan-2-ol
PubChem CID697663
Molecular FormulaC13H14Cl2N2O2
Molecular Weight301.17 g/mol
Exact Mass300.04
IUPAC Name(2S)-1-(2,4-dichlorophenoxy)-3-(2-methylimidazol-1-yl)propan-2-ol
SMILESCc1nccn1C[C@H](O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H14Cl2N2O2/c1-9-16-4-5-17(9)7-11(18)8-19-13-3-2-10(14)6-12(13)15/h2-6,11,18H,7-8H2,1H3/t11-/m0/s1
InChIKeyNUHXGNDYRXJOPH-NSHDSACASA-N
XLogP2.94
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-dichlorophenoxy)-3-pyrazol-1-ylpropan-2-ol
CID 109411596
(2R)-1-(2,4-dichlorophenoxy)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol
CID 51873051
(2R)-1-(2-methylimidazol-1-yl)-3-phenoxypropan-2-ol
CID 696935
2-(2,4-dichlorophenoxy)-N-[2-methyl-3-(2-methylimidazol-1-yl)propyl]propanamide
CID 60559289
3-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 26009764
(2R)-1-(2,4-dichlorophenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 31061722
(2S)-1-(2,4-dichlorophenoxy)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 7157659
1-(2,5-dimethylphenoxy)-3-(2-ethylimidazol-1-yl)propan-2-ol
CID 109411226
3-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-1-methylimidazolidine-2,4-dione
CID 39972535
1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-methyl-3-(2-methylimidazol-1-yl)propan-1-ol
CID 70524661
1-(3-fluoro-4-methoxyphenyl)-2-(2-methylimidazol-1-yl)ethanol
CID 110902796
1-(2,4-dichlorophenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 2919059

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,4-dichlorophenoxy)-3-(2-methylimidazol-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-(2,4-dichlorophenoxy)-3-(2-methylimidazol-1-yl)propan-2-ol (CID 697663) is (2S)-1-(2,4-dichlorophenoxy)-3-(2-methylimidazol-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-(2,4-dichlorophenoxy)-3-(2-methylimidazol-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-(2,4-dichlorophenoxy)-3-(2-methylimidazol-1-yl)propan-2-ol is Cc1nccn1C[C@H](O)COc1ccc(Cl)cc1Cl.
What is the InChIKey of (2S)-1-(2,4-dichlorophenoxy)-3-(2-methylimidazol-1-yl)propan-2-ol?
The InChIKey is NUHXGNDYRXJOPH-NSHDSACASA-N. The full InChI is InChI=1S/C13H14Cl2N2O2/c1-9-16-4-5-17(9)7-11(18)8-19-13-3-2-10(14)6-12(13)15/h2-6,11,18H,7-8H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-1-(2,4-dichlorophenoxy)-3-(2-methylimidazol-1-yl)propan-2-ol?
(2S)-1-(2,4-dichlorophenoxy)-3-(2-methylimidazol-1-yl)propan-2-ol has a molecular weight of 301.17 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,4-dichlorophenoxy)-3-(2-methylimidazol-1-yl)propan-2-ol is sourced from PubChem (CID 697663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).