1-[2-(oxolan-2-yl)benzimidazol-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol

C23H28N2O3 — CID 138960700

IUPAC1-[2-(oxolan-2-yl)benzimidazol-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol
SMILESCc1cc(C)c(OCC(O)Cn2c(C3CCCO3)nc3ccccc32)c(C)c1
InChIInChI=1S/C23H28N2O3/c1-15-11-16(2)22(17(3)12-15)28-14-18(26)13-25-20-8-5-4-7-19(20)24-23(25)21-9-6-10-27-21/h4-5,7-8,11-12,18,21,26H,6,9-10,13-14H2,1-3H3
InChIKeyWZSFDCNTHLQJKI-UHFFFAOYSA-N
MW380.49 g/mol
LogP4.25
Rot. Bonds6

About 1-[2-(oxolan-2-yl)benzimidazol-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol

1-[2-(oxolan-2-yl)benzimidazol-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol (PubChem CID 138960700) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-[2-(oxolan-2-yl)benzimidazol-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[2-(oxolan-2-yl)benzimidazol-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol
PubChem CID138960700
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name1-[2-(oxolan-2-yl)benzimidazol-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol
SMILESCc1cc(C)c(OCC(O)Cn2c(C3CCCO3)nc3ccccc32)c(C)c1
InChIInChI=1S/C23H28N2O3/c1-15-11-16(2)22(17(3)12-15)28-14-18(26)13-25-20-8-5-4-7-19(20)24-23(25)21-9-6-10-27-21/h4-5,7-8,11-12,18,21,26H,6,9-10,13-14H2,1-3H3
InChIKeyWZSFDCNTHLQJKI-UHFFFAOYSA-N
XLogP4.25
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,5-dimethylphenoxy)-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride
CID 138960703
1-(2,6-dimethoxyphenoxy)-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride
CID 138960725
1-(2-chloro-4-methylphenoxy)-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol
CID 138960775
1-(2-chloro-4-methylphenoxy)-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride
CID 138960774
1-(4-fluorophenoxy)-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol
CID 138960724
1-[(4-methylphenyl)methoxy]-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride
CID 138960739
1-(2-cyclobutylbenzimidazol-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol;hydrochloride
CID 138961177
1-(2-cyclobutylbenzimidazol-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol;hydrochloride
CID 138961183
(2S)-1-(2-cyclohexylbenzimidazol-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 92501278
(2R)-1-(2-cyclopropylbenzimidazol-1-yl)-3-(3,4-dimethylphenoxy)propan-2-ol
CID 27407765
1-(4-bromo-2,6-difluorophenoxy)-3-(2-cyclobutylbenzimidazol-1-yl)propan-2-ol
CID 138961224
(2S)-1-(2-cyclohexylbenzimidazol-1-yl)-3-(3,4-dimethylphenoxy)propan-2-ol
CID 96571491

Frequently Asked Questions

What is the IUPAC name of 1-[2-(oxolan-2-yl)benzimidazol-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol?
The IUPAC name of 1-[2-(oxolan-2-yl)benzimidazol-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol (CID 138960700) is 1-[2-(oxolan-2-yl)benzimidazol-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[2-(oxolan-2-yl)benzimidazol-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol?
The canonical SMILES for 1-[2-(oxolan-2-yl)benzimidazol-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol is Cc1cc(C)c(OCC(O)Cn2c(C3CCCO3)nc3ccccc32)c(C)c1.
What is the InChIKey of 1-[2-(oxolan-2-yl)benzimidazol-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol?
The InChIKey is WZSFDCNTHLQJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-15-11-16(2)22(17(3)12-15)28-14-18(26)13-25-20-8-5-4-7-19(20)24-23(25)21-9-6-10-27-21/h4-5,7-8,11-12,18,21,26H,6,9-10,13-14H2,1-3H3.
What are the key properties of 1-[2-(oxolan-2-yl)benzimidazol-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol?
1-[2-(oxolan-2-yl)benzimidazol-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol has a molecular weight of 380.49 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(oxolan-2-yl)benzimidazol-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol is sourced from PubChem (CID 138960700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).