[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

C24H20N4O5 — CID 135788555

IUPAC[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1noc(C)c1COc1cccc(C(=O)OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C24H20N4O5/c1-14-19(15(2)33-28-14)12-31-17-7-5-6-16(10-17)24(30)32-13-22(29)18(11-25)23-26-20-8-3-4-9-21(20)27-23/h3-10,29H,12-13H2,1-2H3,(H,26,27)/b22-18-
InChIKeyCADOPVKNECHBJD-PYCFMQQDSA-N
MW444.45 g/mol
LogP4.40
Rot. Bonds7

About [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (PubChem CID 135788555) has the molecular formula C24H20N4O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
PubChem CID135788555
Molecular FormulaC24H20N4O5
Molecular Weight444.45 g/mol
Exact Mass444.14
IUPAC Name[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1noc(C)c1COc1cccc(C(=O)OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C24H20N4O5/c1-14-19(15(2)33-28-14)12-31-17-7-5-6-16(10-17)24(30)32-13-22(29)18(11-25)23-26-20-8-3-4-9-21(20)27-23/h3-10,29H,12-13H2,1-2H3,(H,26,27)/b22-18-
InChIKeyCADOPVKNECHBJD-PYCFMQQDSA-N
XLogP4.40
TPSA134.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(trifluoromethyl)benzoate
CID 135719865
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3,4-dimethoxybenzoate
CID 4013226
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(ethoxycarbonylamino)benzoate
CID 135935040
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenoxyacetate
CID 135474062
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3,4,5-trimethoxybenzoate
CID 3948705
cyanomethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2637058
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-propoxybenzoate
CID 135845693
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,4,5-trimethylfuran-3-carboxylate
CID 135599191
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-bromobenzoate
CID 137265746
[2-(N-methylanilino)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2589269
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-methylthiophene-2-carboxylate
CID 135466317
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-chloro-4,5-dimethoxybenzoate
CID 135591626

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The IUPAC name of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (CID 135788555) is [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.
What is the SMILES notation for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The canonical SMILES for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is Cc1noc(C)c1COc1cccc(C(=O)OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)c1.
What is the InChIKey of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The InChIKey is CADOPVKNECHBJD-PYCFMQQDSA-N. The full InChI is InChI=1S/C24H20N4O5/c1-14-19(15(2)33-28-14)12-31-17-7-5-6-16(10-17)24(30)32-13-22(29)18(11-25)23-26-20-8-3-4-9-21(20)27-23/h3-10,29H,12-13H2,1-2H3,(H,26,27)/b22-18-.
What are the key properties of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate has a molecular weight of 444.45 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 135788555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).