(2S)-1-(2-benzylbenzimidazol-1-yl)-3-(2-chloro-5-methylphenoxy)propan-2-ol

C24H23ClN2O2 — CID 26741924

IUPAC(2S)-1-(2-benzylbenzimidazol-1-yl)-3-(2-chloro-5-methylphenoxy)propan-2-ol
SMILESCc1ccc(Cl)c(OC[C@@H](O)Cn2c(Cc3ccccc3)nc3ccccc32)c1
InChIInChI=1S/C24H23ClN2O2/c1-17-11-12-20(25)23(13-17)29-16-19(28)15-27-22-10-6-5-9-21(22)26-24(27)14-18-7-3-2-4-8-18/h2-13,19,28H,14-16H2,1H3/t19-/m0/s1
InChIKeyHIGBVHBBSIOBLB-IBGZPJMESA-N
MW406.91 g/mol
LogP5.03
Rot. Bonds7

About (2S)-1-(2-benzylbenzimidazol-1-yl)-3-(2-chloro-5-methylphenoxy)propan-2-ol

(2S)-1-(2-benzylbenzimidazol-1-yl)-3-(2-chloro-5-methylphenoxy)propan-2-ol (PubChem CID 26741924) has the molecular formula C24H23ClN2O2 and a molecular weight of 406.91 g/mol. Its IUPAC name is (2S)-1-(2-benzylbenzimidazol-1-yl)-3-(2-chloro-5-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2-benzylbenzimidazol-1-yl)-3-(2-chloro-5-methylphenoxy)propan-2-ol
PubChem CID26741924
Molecular FormulaC24H23ClN2O2
Molecular Weight406.91 g/mol
Exact Mass406.14
IUPAC Name(2S)-1-(2-benzylbenzimidazol-1-yl)-3-(2-chloro-5-methylphenoxy)propan-2-ol
SMILESCc1ccc(Cl)c(OC[C@@H](O)Cn2c(Cc3ccccc3)nc3ccccc32)c1
InChIInChI=1S/C24H23ClN2O2/c1-17-11-12-20(25)23(13-17)29-16-19(28)15-27-22-10-6-5-9-21(22)26-24(27)14-18-7-3-2-4-8-18/h2-13,19,28H,14-16H2,1H3/t19-/m0/s1
InChIKeyHIGBVHBBSIOBLB-IBGZPJMESA-N
XLogP5.03
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.91
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(2-benzylbenzimidazol-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 92501262
(2S)-1-(2-benzylbenzimidazol-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol
CID 1186414
1-(2-benzylbenzimidazol-1-yl)-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 156620668
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-chloro-4-methylphenoxy)-3-(2-propan-2-ylbenzimidazol-1-yl)propan-2-ol
CID 138960959
1-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 43841729
(2R)-1-(2-chlorophenoxy)-3-(2-methylbenzimidazol-1-yl)propan-2-ol
CID 877426
1-(2-chloro-5-methylphenoxy)-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 2885554
1-(2-benzylbenzimidazol-1-yl)-3-(4-fluorophenoxy)propan-2-ol;hydrochloride
CID 172933757
1-[2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol
CID 156620630

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-benzylbenzimidazol-1-yl)-3-(2-chloro-5-methylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-(2-benzylbenzimidazol-1-yl)-3-(2-chloro-5-methylphenoxy)propan-2-ol (CID 26741924) is (2S)-1-(2-benzylbenzimidazol-1-yl)-3-(2-chloro-5-methylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-(2-benzylbenzimidazol-1-yl)-3-(2-chloro-5-methylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-(2-benzylbenzimidazol-1-yl)-3-(2-chloro-5-methylphenoxy)propan-2-ol is Cc1ccc(Cl)c(OC[C@@H](O)Cn2c(Cc3ccccc3)nc3ccccc32)c1.
What is the InChIKey of (2S)-1-(2-benzylbenzimidazol-1-yl)-3-(2-chloro-5-methylphenoxy)propan-2-ol?
The InChIKey is HIGBVHBBSIOBLB-IBGZPJMESA-N. The full InChI is InChI=1S/C24H23ClN2O2/c1-17-11-12-20(25)23(13-17)29-16-19(28)15-27-22-10-6-5-9-21(22)26-24(27)14-18-7-3-2-4-8-18/h2-13,19,28H,14-16H2,1H3/t19-/m0/s1.
What are the key properties of (2S)-1-(2-benzylbenzimidazol-1-yl)-3-(2-chloro-5-methylphenoxy)propan-2-ol?
(2S)-1-(2-benzylbenzimidazol-1-yl)-3-(2-chloro-5-methylphenoxy)propan-2-ol has a molecular weight of 406.91 g/mol, XLogP of 5.03, 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-chloro-5-methylphenoxy)propan-2-ol is sourced from PubChem (CID 26741924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).