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

C23H20Cl2N2O2 — CID 1186414

IUPAC(2S)-1-(2-benzylbenzimidazol-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol
SMILESO[C@H](COc1ccc(Cl)cc1Cl)Cn1c(Cc2ccccc2)nc2ccccc21
InChIInChI=1S/C23H20Cl2N2O2/c24-17-10-11-22(19(25)13-17)29-15-18(28)14-27-21-9-5-4-8-20(21)26-23(27)12-16-6-2-1-3-7-16/h1-11,13,18,28H,12,14-15H2/t18-/m0/s1
InChIKeyODYYKZUTSNTESL-SFHVURJKSA-N
MW427.33 g/mol
LogP5.37
Rot. Bonds7

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

(2S)-1-(2-benzylbenzimidazol-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol (PubChem CID 1186414) has the molecular formula C23H20Cl2N2O2 and a molecular weight of 427.33 g/mol. Its IUPAC name is (2S)-1-(2-benzylbenzimidazol-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2-benzylbenzimidazol-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol
PubChem CID1186414
Molecular FormulaC23H20Cl2N2O2
Molecular Weight427.33 g/mol
Exact Mass426.09
IUPAC Name(2S)-1-(2-benzylbenzimidazol-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol
SMILESO[C@H](COc1ccc(Cl)cc1Cl)Cn1c(Cc2ccccc2)nc2ccccc21
InChIInChI=1S/C23H20Cl2N2O2/c24-17-10-11-22(19(25)13-17)29-15-18(28)14-27-21-9-5-4-8-20(21)26-23(27)12-16-6-2-1-3-7-16/h1-11,13,18,28H,12,14-15H2/t18-/m0/s1
InChIKeyODYYKZUTSNTESL-SFHVURJKSA-N
XLogP5.37
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.33
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-benzylbenzimidazol-1-yl)-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 156620668
(2S)-1-(2-benzylbenzimidazol-1-yl)-3-(2-chloro-5-methylphenoxy)propan-2-ol
CID 26741924
1-[2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]-3-(2-methoxyphenoxy)propan-2-ol
CID 156620639
(2S)-1-(2-benzylbenzimidazol-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 92501262
1-(2,4-dichlorophenoxy)-3-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol;hydrochloride
CID 172933944
1-[2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol
CID 156620630
1-(2-benzylbenzimidazol-1-yl)-3-(2,3-dimethylphenoxy)propan-2-ol
CID 156620660
(2R)-1-(2-benzylbenzimidazol-1-yl)-3-(3,5-dimethoxyphenoxy)propan-2-ol
CID 1090499
1-(2-benzylbenzimidazol-1-yl)-3-(2,6-dimethoxyphenoxy)propan-2-ol
CID 156620662
1-[2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]-3-(4-nitrophenoxy)propan-2-ol
CID 156620652
1-(2-benzylbenzimidazol-1-yl)-3-(4-fluorophenoxy)propan-2-ol;hydrochloride
CID 172933757
(2S)-1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol
CID 1306397

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-benzylbenzimidazol-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol?
The IUPAC name of (2S)-1-(2-benzylbenzimidazol-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol (CID 1186414) is (2S)-1-(2-benzylbenzimidazol-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-(2-benzylbenzimidazol-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-(2-benzylbenzimidazol-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol is O[C@H](COc1ccc(Cl)cc1Cl)Cn1c(Cc2ccccc2)nc2ccccc21.
What is the InChIKey of (2S)-1-(2-benzylbenzimidazol-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol?
The InChIKey is ODYYKZUTSNTESL-SFHVURJKSA-N. The full InChI is InChI=1S/C23H20Cl2N2O2/c24-17-10-11-22(19(25)13-17)29-15-18(28)14-27-21-9-5-4-8-20(21)26-23(27)12-16-6-2-1-3-7-16/h1-11,13,18,28H,12,14-15H2/t18-/m0/s1.
What are the key properties of (2S)-1-(2-benzylbenzimidazol-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol?
(2S)-1-(2-benzylbenzimidazol-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol has a molecular weight of 427.33 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-benzylbenzimidazol-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol is sourced from PubChem (CID 1186414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).