4-[3-[4-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-chlorophenol

C22H15ClN4O2 — CID 167825009

IUPAC4-[3-[4-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-chlorophenol
SMILESOc1ccc(-c2nc(-c3ccc(Cn4cnc5ccccc54)cc3)no2)cc1Cl
InChIInChI=1S/C22H15ClN4O2/c23-17-11-16(9-10-20(17)28)22-25-21(26-29-22)15-7-5-14(6-8-15)12-27-13-24-18-3-1-2-4-19(18)27/h1-11,13,28H,12H2
InChIKeyDFAVRIDGNMFQMM-UHFFFAOYSA-N
MW402.84 g/mol
LogP5.16
Rot. Bonds4

About 4-[3-[4-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-chlorophenol

4-[3-[4-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-chlorophenol (PubChem CID 167825009) has the molecular formula C22H15ClN4O2 and a molecular weight of 402.84 g/mol. Its IUPAC name is 4-[3-[4-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-chlorophenol.

Molecular Properties

Compound Name4-[3-[4-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-chlorophenol
PubChem CID167825009
Molecular FormulaC22H15ClN4O2
Molecular Weight402.84 g/mol
Exact Mass402.09
IUPAC Name4-[3-[4-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-chlorophenol
SMILESOc1ccc(-c2nc(-c3ccc(Cn4cnc5ccccc54)cc3)no2)cc1Cl
InChIInChI=1S/C22H15ClN4O2/c23-17-11-16(9-10-20(17)28)22-25-21(26-29-22)15-7-5-14(6-8-15)12-27-13-24-18-3-1-2-4-19(18)27/h1-11,13,28H,12H2
InChIKeyDFAVRIDGNMFQMM-UHFFFAOYSA-N
XLogP5.16
TPSA76.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.84
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[3-[4-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-chlorophenol 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

4-(benzimidazol-1-ylmethyl)phenol
CID 6498815
3-[4-(benzimidazol-1-ylmethyl)-3-chlorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 139532718
2-chloro-4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136888720
4-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-methylbenzenesulfonamide
CID 154860317
3-[[3-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 167887802
[4-[3-[4-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride
CID 120955770
1-[(3,5-dichlorophenyl)methyl]benzimidazole
CID 150699532
5-(3-chloro-4-fluorophenyl)-3-(1-ethylbenzimidazol-5-yl)-1,2,4-oxadiazole
CID 53030909
5-(benzimidazol-1-ylmethyl)-2-chloroaniline
CID 43169019
5-(3,4-dichlorophenyl)-3-phenyl-1,2,4-oxadiazole
CID 704271
[2-[4-(benzimidazol-1-ylmethyl)phenyl]-1,3-oxazol-4-yl]methanol;ethane
CID 143747897
5-(4-chlorophenyl)-3-(1-ethylbenzimidazol-5-yl)-1,2,4-oxadiazole
CID 53030877

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-chlorophenol?
The IUPAC name of 4-[3-[4-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-chlorophenol (CID 167825009) is 4-[3-[4-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-chlorophenol.
What is the SMILES notation for 4-[3-[4-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-chlorophenol?
The canonical SMILES for 4-[3-[4-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-chlorophenol is Oc1ccc(-c2nc(-c3ccc(Cn4cnc5ccccc54)cc3)no2)cc1Cl.
What is the InChIKey of 4-[3-[4-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-chlorophenol?
The InChIKey is DFAVRIDGNMFQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O2/c23-17-11-16(9-10-20(17)28)22-25-21(26-29-22)15-7-5-14(6-8-15)12-27-13-24-18-3-1-2-4-19(18)27/h1-11,13,28H,12H2.
What are the key properties of 4-[3-[4-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-chlorophenol?
4-[3-[4-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-chlorophenol has a molecular weight of 402.84 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-chlorophenol is sourced from PubChem (CID 167825009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).