1-(4-nitrophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol

C21H23N3O5 — CID 138960584

IUPAC1-(4-nitrophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol
SMILESO=[N+]([O-])c1ccc(OCC(O)Cn2c(C3CCOCC3)nc3ccccc32)cc1
InChIInChI=1S/C21H23N3O5/c25-17(14-29-18-7-5-16(6-8-18)24(26)27)13-23-20-4-2-1-3-19(20)22-21(23)15-9-11-28-12-10-15/h1-8,15,17,25H,9-14H2
InChIKeyAVXGGYVPIDKMHL-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.28
Rot. Bonds7

About 1-(4-nitrophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol

1-(4-nitrophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol (PubChem CID 138960584) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 1-(4-nitrophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(4-nitrophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol
PubChem CID138960584
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name1-(4-nitrophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol
SMILESO=[N+]([O-])c1ccc(OCC(O)Cn2c(C3CCOCC3)nc3ccccc32)cc1
InChIInChI=1S/C21H23N3O5/c25-17(14-29-18-7-5-16(6-8-18)24(26)27)13-23-20-4-2-1-3-19(20)22-21(23)15-9-11-28-12-10-15/h1-8,15,17,25H,9-14H2
InChIKeyAVXGGYVPIDKMHL-UHFFFAOYSA-N
XLogP3.28
TPSA99.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-nitrophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-nitrophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride
CID 138960583
1-(2-cyclohexylbenzimidazol-1-yl)-3-(4-nitrophenoxy)propan-2-ol
CID 138960197
1-naphthalen-2-yloxy-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol
CID 138960604
1-(2-bromophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol
CID 138960554
1-(2-fluorophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride
CID 138960561
1-(2-benzylsulfanylbenzimidazol-1-yl)-3-(4-nitrophenoxy)propan-2-ol
CID 23800426
1-[4-[3-(2-cyclopentylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride
CID 138960285
(2R)-1-(2-cyclopropylbenzimidazol-1-yl)-3-(3,4-dimethylphenoxy)propan-2-ol
CID 27407765
1-[2-(oxan-4-yl)benzimidazol-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride
CID 138960595
1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-nitrophenoxy)propan-2-ol
CID 156620754
1-[4-[3-(2-cyclohexylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride
CID 138960186
1-(4-nitrophenoxy)-3-[2-[(2,4,6-trimethylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol
CID 156620722

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol?
The IUPAC name of 1-(4-nitrophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol (CID 138960584) is 1-(4-nitrophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol.
What is the SMILES notation for 1-(4-nitrophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol?
The canonical SMILES for 1-(4-nitrophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol is O=[N+]([O-])c1ccc(OCC(O)Cn2c(C3CCOCC3)nc3ccccc32)cc1.
What is the InChIKey of 1-(4-nitrophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol?
The InChIKey is AVXGGYVPIDKMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c25-17(14-29-18-7-5-16(6-8-18)24(26)27)13-23-20-4-2-1-3-19(20)22-21(23)15-9-11-28-12-10-15/h1-8,15,17,25H,9-14H2.
What are the key properties of 1-(4-nitrophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol?
1-(4-nitrophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol has a molecular weight of 397.43 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol is sourced from PubChem (CID 138960584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).