(2S)-1-[2-(hydroxymethyl)benzimidazol-1-yl]-3-(4-phenylmethoxyphenoxy)propan-2-ol

C24H24N2O4 — CID 1317864

IUPAC(2S)-1-[2-(hydroxymethyl)benzimidazol-1-yl]-3-(4-phenylmethoxyphenoxy)propan-2-ol
SMILESOCc1nc2ccccc2n1C[C@H](O)COc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H24N2O4/c27-15-24-25-22-8-4-5-9-23(22)26(24)14-19(28)17-30-21-12-10-20(11-13-21)29-16-18-6-2-1-3-7-18/h1-13,19,27-28H,14-17H2/t19-/m0/s1
InChIKeyIXLSJEFQTMMUMP-IBGZPJMESA-N
MW404.47 g/mol
LogP3.55
Rot. Bonds9

About (2S)-1-[2-(hydroxymethyl)benzimidazol-1-yl]-3-(4-phenylmethoxyphenoxy)propan-2-ol

(2S)-1-[2-(hydroxymethyl)benzimidazol-1-yl]-3-(4-phenylmethoxyphenoxy)propan-2-ol (PubChem CID 1317864) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is (2S)-1-[2-(hydroxymethyl)benzimidazol-1-yl]-3-(4-phenylmethoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-(hydroxymethyl)benzimidazol-1-yl]-3-(4-phenylmethoxyphenoxy)propan-2-ol
PubChem CID1317864
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name(2S)-1-[2-(hydroxymethyl)benzimidazol-1-yl]-3-(4-phenylmethoxyphenoxy)propan-2-ol
SMILESOCc1nc2ccccc2n1C[C@H](O)COc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H24N2O4/c27-15-24-25-22-8-4-5-9-23(22)26(24)14-19(28)17-30-21-12-10-20(11-13-21)29-16-18-6-2-1-3-7-18/h1-13,19,27-28H,14-17H2/t19-/m0/s1
InChIKeyIXLSJEFQTMMUMP-IBGZPJMESA-N
XLogP3.55
TPSA76.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-(4-tert-butylphenoxy)-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-2-ol
CID 40637460
1-(4-methylphenoxy)-3-[2-(phenoxymethyl)benzimidazol-1-yl]propan-2-ol
CID 43837450
1-(4-methoxyphenoxy)-3-[2-(phenoxymethyl)benzimidazol-1-yl]propan-2-ol;hydrochloride
CID 172933925
1-(4-bromophenoxy)-3-[2-(phenoxymethyl)benzimidazol-1-yl]propan-2-ol;hydrochloride
CID 172933936
methyl 4-[2-hydroxy-3-[2-(hydroxymethyl)benzimidazol-1-yl]propoxy]benzoate
CID 46664269
1-(2-benzylbenzimidazol-1-yl)-3-(4-fluorophenoxy)propan-2-ol;hydrochloride
CID 172933757
(2R)-1-(2-ethylbenzimidazol-1-yl)-3-(4-ethylphenoxy)propan-2-ol
CID 27408227
1-[2-(phenoxymethyl)benzimidazol-1-yl]-3-propan-2-yloxypropan-2-ol
CID 110882964
(2S)-1-(2-ethylbenzimidazol-1-yl)-3-(4-fluorophenoxy)propan-2-ol
CID 34363876
(2R)-1-(2-benzylbenzimidazol-1-yl)-3-(3,5-dimethoxyphenoxy)propan-2-ol
CID 1090499
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenoxy]-3-(2-methylbenzimidazol-1-yl)propan-2-ol
CID 1151095
(2S)-1-(2-ethylbenzimidazol-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 766470

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(hydroxymethyl)benzimidazol-1-yl]-3-(4-phenylmethoxyphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[2-(hydroxymethyl)benzimidazol-1-yl]-3-(4-phenylmethoxyphenoxy)propan-2-ol (CID 1317864) is (2S)-1-[2-(hydroxymethyl)benzimidazol-1-yl]-3-(4-phenylmethoxyphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[2-(hydroxymethyl)benzimidazol-1-yl]-3-(4-phenylmethoxyphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[2-(hydroxymethyl)benzimidazol-1-yl]-3-(4-phenylmethoxyphenoxy)propan-2-ol is OCc1nc2ccccc2n1C[C@H](O)COc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (2S)-1-[2-(hydroxymethyl)benzimidazol-1-yl]-3-(4-phenylmethoxyphenoxy)propan-2-ol?
The InChIKey is IXLSJEFQTMMUMP-IBGZPJMESA-N. The full InChI is InChI=1S/C24H24N2O4/c27-15-24-25-22-8-4-5-9-23(22)26(24)14-19(28)17-30-21-12-10-20(11-13-21)29-16-18-6-2-1-3-7-18/h1-13,19,27-28H,14-17H2/t19-/m0/s1.
What are the key properties of (2S)-1-[2-(hydroxymethyl)benzimidazol-1-yl]-3-(4-phenylmethoxyphenoxy)propan-2-ol?
(2S)-1-[2-(hydroxymethyl)benzimidazol-1-yl]-3-(4-phenylmethoxyphenoxy)propan-2-ol has a molecular weight of 404.47 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(hydroxymethyl)benzimidazol-1-yl]-3-(4-phenylmethoxyphenoxy)propan-2-ol is sourced from PubChem (CID 1317864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).