(2R)-1-[4-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenoxy]-3-(2-methylbenzimidazol-1-yl)propan-2-ol

C28H30N4O4 — CID 1151095

IUPAC(2R)-1-[4-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenoxy]-3-(2-methylbenzimidazol-1-yl)propan-2-ol
SMILESCc1nc2ccccc2n1C[C@@H](O)COc1ccc(OC[C@H](O)Cn2c(C)nc3ccccc32)cc1
InChIInChI=1S/C28H30N4O4/c1-19-29-25-7-3-5-9-27(25)31(19)15-21(33)17-35-23-11-13-24(14-12-23)36-18-22(34)16-32-20(2)30-26-8-4-6-10-28(26)32/h3-14,21-22,33-34H,15-18H2,1-2H3/t21-,22-/m1/s1
InChIKeyQIMMPMWCSKTYHY-FGZHOGPDSA-N
MW486.57 g/mol
LogP3.88
Rot. Bonds10

About (2R)-1-[4-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenoxy]-3-(2-methylbenzimidazol-1-yl)propan-2-ol

(2R)-1-[4-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenoxy]-3-(2-methylbenzimidazol-1-yl)propan-2-ol (PubChem CID 1151095) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is (2R)-1-[4-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenoxy]-3-(2-methylbenzimidazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenoxy]-3-(2-methylbenzimidazol-1-yl)propan-2-ol
PubChem CID1151095
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC Name(2R)-1-[4-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenoxy]-3-(2-methylbenzimidazol-1-yl)propan-2-ol
SMILESCc1nc2ccccc2n1C[C@@H](O)COc1ccc(OC[C@H](O)Cn2c(C)nc3ccccc32)cc1
InChIInChI=1S/C28H30N4O4/c1-19-29-25-7-3-5-9-27(25)31(19)15-21(33)17-35-23-11-13-24(14-12-23)36-18-22(34)16-32-20(2)30-26-8-4-6-10-28(26)32/h3-14,21-22,33-34H,15-18H2,1-2H3/t21-,22-/m1/s1
InChIKeyQIMMPMWCSKTYHY-FGZHOGPDSA-N
XLogP3.88
TPSA94.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-1-(2-methylbenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 2062293
(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-(2-methylbenzimidazol-1-yl)propan-2-ol
CID 7309443
(2R)-1-(2-methoxyphenoxy)-3-(2-methylbenzimidazol-1-yl)propan-2-ol
CID 879417
(2R)-1-(2-chlorophenoxy)-3-(2-methylbenzimidazol-1-yl)propan-2-ol
CID 877426
1-(2,3-dimethylphenoxy)-3-(2-methylbenzimidazol-1-yl)propan-2-ol
CID 46270242
N-[4-[2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenyl]-2-(2-methylphenoxy)acetamide
CID 3992919
1-[2-[(2S)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenyl]ethanone
CID 1090509
1-(4-methylphenoxy)-3-[2-(phenoxymethyl)benzimidazol-1-yl]propan-2-ol
CID 43837450
2-(2-methylbenzimidazol-1-yl)ethane-1,1-diol
CID 134100901
7-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]-4-methylchromen-2-one
CID 7421263
(2R)-1-(2-ethylbenzimidazol-1-yl)-3-(4-ethylphenoxy)propan-2-ol
CID 27408227
(2S)-1-(2-ethylbenzimidazol-1-yl)-3-(4-fluorophenoxy)propan-2-ol
CID 34363876

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenoxy]-3-(2-methylbenzimidazol-1-yl)propan-2-ol?
The IUPAC name of (2R)-1-[4-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenoxy]-3-(2-methylbenzimidazol-1-yl)propan-2-ol (CID 1151095) is (2R)-1-[4-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenoxy]-3-(2-methylbenzimidazol-1-yl)propan-2-ol.
What is the SMILES notation for (2R)-1-[4-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenoxy]-3-(2-methylbenzimidazol-1-yl)propan-2-ol?
The canonical SMILES for (2R)-1-[4-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenoxy]-3-(2-methylbenzimidazol-1-yl)propan-2-ol is Cc1nc2ccccc2n1C[C@@H](O)COc1ccc(OC[C@H](O)Cn2c(C)nc3ccccc32)cc1.
What is the InChIKey of (2R)-1-[4-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenoxy]-3-(2-methylbenzimidazol-1-yl)propan-2-ol?
The InChIKey is QIMMPMWCSKTYHY-FGZHOGPDSA-N. The full InChI is InChI=1S/C28H30N4O4/c1-19-29-25-7-3-5-9-27(25)31(19)15-21(33)17-35-23-11-13-24(14-12-23)36-18-22(34)16-32-20(2)30-26-8-4-6-10-28(26)32/h3-14,21-22,33-34H,15-18H2,1-2H3/t21-,22-/m1/s1.
What are the key properties of (2R)-1-[4-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenoxy]-3-(2-methylbenzimidazol-1-yl)propan-2-ol?
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenoxy]-3-(2-methylbenzimidazol-1-yl)propan-2-ol has a molecular weight of 486.57 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenoxy]-3-(2-methylbenzimidazol-1-yl)propan-2-ol is sourced from PubChem (CID 1151095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).