4-[2-cyclopropyl-7-[(E)-hex-3-en-3-yl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole

C21H25N3O — CID 86280791

IUPAC4-[2-cyclopropyl-7-[(E)-hex-3-en-3-yl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCC/C=C(\CC)c1cc(-c2c(C)noc2C)cc2[nH]c(C3CC3)nc12
InChIInChI=1S/C21H25N3O/c1-5-7-14(6-2)17-10-16(19-12(3)24-25-13(19)4)11-18-20(17)23-21(22-18)15-8-9-15/h7,10-11,15H,5-6,8-9H2,1-4H3,(H,22,23)/b14-7+
InChIKeyFIDCRXXEFWLWFD-VGOFMYFVSA-N
MW335.45 g/mol
LogP5.92
Rot. Bonds5

About 4-[2-cyclopropyl-7-[(E)-hex-3-en-3-yl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole

4-[2-cyclopropyl-7-[(E)-hex-3-en-3-yl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 86280791) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is 4-[2-cyclopropyl-7-[(E)-hex-3-en-3-yl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[2-cyclopropyl-7-[(E)-hex-3-en-3-yl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID86280791
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name4-[2-cyclopropyl-7-[(E)-hex-3-en-3-yl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCC/C=C(\CC)c1cc(-c2c(C)noc2C)cc2[nH]c(C3CC3)nc12
InChIInChI=1S/C21H25N3O/c1-5-7-14(6-2)17-10-16(19-12(3)24-25-13(19)4)11-18-20(17)23-21(22-18)15-8-9-15/h7,10-11,15H,5-6,8-9H2,1-4H3,(H,22,23)/b14-7+
InChIKeyFIDCRXXEFWLWFD-VGOFMYFVSA-N
XLogP5.92
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.45
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclopropyl-7-[(E)-hex-3-en-3-yl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[2-cyclopropyl-7-[(E)-hex-3-en-3-yl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole (CID 86280791) is 4-[2-cyclopropyl-7-[(E)-hex-3-en-3-yl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[2-cyclopropyl-7-[(E)-hex-3-en-3-yl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[2-cyclopropyl-7-[(E)-hex-3-en-3-yl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole is CC/C=C(\CC)c1cc(-c2c(C)noc2C)cc2[nH]c(C3CC3)nc12.
What is the InChIKey of 4-[2-cyclopropyl-7-[(E)-hex-3-en-3-yl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is FIDCRXXEFWLWFD-VGOFMYFVSA-N. The full InChI is InChI=1S/C21H25N3O/c1-5-7-14(6-2)17-10-16(19-12(3)24-25-13(19)4)11-18-20(17)23-21(22-18)15-8-9-15/h7,10-11,15H,5-6,8-9H2,1-4H3,(H,22,23)/b14-7+.
What are the key properties of 4-[2-cyclopropyl-7-[(E)-hex-3-en-3-yl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
4-[2-cyclopropyl-7-[(E)-hex-3-en-3-yl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 335.45 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyclopropyl-7-[(E)-hex-3-en-3-yl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 86280791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).