2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-oxazol-4-yl]-3H-benzimidazole-5-carbaldehyde

C22H20ClN3O3 — CID 59786349

IUPAC2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-oxazol-4-yl]-3H-benzimidazole-5-carbaldehyde
SMILESCC(C)COc1ccc(Cl)cc1Cc1nc(-c2nc3ccc(C=O)cc3[nH]2)co1
InChIInChI=1S/C22H20ClN3O3/c1-13(2)11-28-20-6-4-16(23)8-15(20)9-21-24-19(12-29-21)22-25-17-5-3-14(10-27)7-18(17)26-22/h3-8,10,12-13H,9,11H2,1-2H3,(H,25,26)
InChIKeyMCLYKTCFUGVJHP-UHFFFAOYSA-N
MW409.87 g/mol
LogP5.31
Rot. Bonds7

About 2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-oxazol-4-yl]-3H-benzimidazole-5-carbaldehyde

2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-oxazol-4-yl]-3H-benzimidazole-5-carbaldehyde (PubChem CID 59786349) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is 2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-oxazol-4-yl]-3H-benzimidazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-oxazol-4-yl]-3H-benzimidazole-5-carbaldehyde
PubChem CID59786349
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC Name2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-oxazol-4-yl]-3H-benzimidazole-5-carbaldehyde
SMILESCC(C)COc1ccc(Cl)cc1Cc1nc(-c2nc3ccc(C=O)cc3[nH]2)co1
InChIInChI=1S/C22H20ClN3O3/c1-13(2)11-28-20-6-4-16(23)8-15(20)9-21-24-19(12-29-21)22-25-17-5-3-14(10-27)7-18(17)26-22/h3-8,10,12-13H,9,11H2,1-2H3,(H,25,26)
InChIKeyMCLYKTCFUGVJHP-UHFFFAOYSA-N
XLogP5.31
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.87
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-oxazol-4-yl]-3H-benzimidazole-5-carbaldehyde?
The IUPAC name of 2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-oxazol-4-yl]-3H-benzimidazole-5-carbaldehyde (CID 59786349) is 2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-oxazol-4-yl]-3H-benzimidazole-5-carbaldehyde.
What is the SMILES notation for 2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-oxazol-4-yl]-3H-benzimidazole-5-carbaldehyde?
The canonical SMILES for 2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-oxazol-4-yl]-3H-benzimidazole-5-carbaldehyde is CC(C)COc1ccc(Cl)cc1Cc1nc(-c2nc3ccc(C=O)cc3[nH]2)co1.
What is the InChIKey of 2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-oxazol-4-yl]-3H-benzimidazole-5-carbaldehyde?
The InChIKey is MCLYKTCFUGVJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c1-13(2)11-28-20-6-4-16(23)8-15(20)9-21-24-19(12-29-21)22-25-17-5-3-14(10-27)7-18(17)26-22/h3-8,10,12-13H,9,11H2,1-2H3,(H,25,26).
What are the key properties of 2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-oxazol-4-yl]-3H-benzimidazole-5-carbaldehyde?
2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-oxazol-4-yl]-3H-benzimidazole-5-carbaldehyde has a molecular weight of 409.87 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-oxazol-4-yl]-3H-benzimidazole-5-carbaldehyde is sourced from PubChem (CID 59786349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).