1-[4-[2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenyl]propan-1-one

C20H22N2O3 — CID 2950064

IUPAC1-[4-[2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCC(O)Cn2c(C)nc3ccccc32)cc1
InChIInChI=1S/C20H22N2O3/c1-3-20(24)15-8-10-17(11-9-15)25-13-16(23)12-22-14(2)21-18-6-4-5-7-19(18)22/h4-11,16,23H,3,12-13H2,1-2H3
InChIKeyKJDGZAXROLFVNC-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.38
Rot. Bonds7

About 1-[4-[2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenyl]propan-1-one

1-[4-[2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenyl]propan-1-one (PubChem CID 2950064) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-[4-[2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenyl]propan-1-one
PubChem CID2950064
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name1-[4-[2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCC(O)Cn2c(C)nc3ccccc32)cc1
InChIInChI=1S/C20H22N2O3/c1-3-20(24)15-8-10-17(11-9-15)25-13-16(23)12-22-14(2)21-18-6-4-5-7-19(18)22/h4-11,16,23H,3,12-13H2,1-2H3
InChIKeyKJDGZAXROLFVNC-UHFFFAOYSA-N
XLogP3.38
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenyl]propan-1-one?
The IUPAC name of 1-[4-[2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenyl]propan-1-one (CID 2950064) is 1-[4-[2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenyl]propan-1-one is CCC(=O)c1ccc(OCC(O)Cn2c(C)nc3ccccc32)cc1.
What is the InChIKey of 1-[4-[2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenyl]propan-1-one?
The InChIKey is KJDGZAXROLFVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-3-20(24)15-8-10-17(11-9-15)25-13-16(23)12-22-14(2)21-18-6-4-5-7-19(18)22/h4-11,16,23H,3,12-13H2,1-2H3.
What are the key properties of 1-[4-[2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenyl]propan-1-one?
1-[4-[2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenyl]propan-1-one has a molecular weight of 338.41 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenyl]propan-1-one is sourced from PubChem (CID 2950064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).