[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-ethoxybenzoate

C22H21N3O4 — CID 55547010

IUPAC[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)C(C#N)=C2N(C)c3ccccc3N2C)cc1
InChIInChI=1S/C22H21N3O4/c1-4-28-16-11-9-15(10-12-16)22(27)29-14-20(26)17(13-23)21-24(2)18-7-5-6-8-19(18)25(21)3/h5-12H,4,14H2,1-3H3
InChIKeyFCZCCSQWEBDDQZ-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.13
Rot. Bonds6

About [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-ethoxybenzoate

[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-ethoxybenzoate (PubChem CID 55547010) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-ethoxybenzoate
PubChem CID55547010
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)C(C#N)=C2N(C)c3ccccc3N2C)cc1
InChIInChI=1S/C22H21N3O4/c1-4-28-16-11-9-15(10-12-16)22(27)29-14-20(26)17(13-23)21-24(2)18-7-5-6-8-19(18)25(21)3/h5-12H,4,14H2,1-3H3
InChIKeyFCZCCSQWEBDDQZ-UHFFFAOYSA-N
XLogP3.13
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-ethoxy-3-methoxybenzoate
CID 55546744
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(difluoromethylsulfanyl)benzoate
CID 24671261
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-acetamidoethyl)benzoate
CID 30700296
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 24530924
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(4-phenylmethoxyphenoxy)acetate
CID 24518249
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 55568016
2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-[2-(trifluoromethyl)phenoxy]butanenitrile
CID 39014975
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203723
[(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 1,3-benzothiazole-6-carboxylate
CID 7531970
[2-(carbamoylamino)-2-oxoethyl] 4-ethoxybenzoate
CID 2521893
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7744622
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-ethoxybenzoate
CID 17447126

Frequently Asked Questions

What is the IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-ethoxybenzoate?
The IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-ethoxybenzoate (CID 55547010) is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-ethoxybenzoate.
What is the SMILES notation for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-ethoxybenzoate?
The canonical SMILES for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-ethoxybenzoate is CCOc1ccc(C(=O)OCC(=O)C(C#N)=C2N(C)c3ccccc3N2C)cc1.
What is the InChIKey of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-ethoxybenzoate?
The InChIKey is FCZCCSQWEBDDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-4-28-16-11-9-15(10-12-16)22(27)29-14-20(26)17(13-23)21-24(2)18-7-5-6-8-19(18)25(21)3/h5-12H,4,14H2,1-3H3.
What are the key properties of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-ethoxybenzoate?
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-ethoxybenzoate has a molecular weight of 391.43 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-ethoxybenzoate is sourced from PubChem (CID 55547010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).