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

C23H23N3O5 — CID 55546744

IUPAC[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-ethoxy-3-methoxybenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)C(C#N)=C2N(C)c3ccccc3N2C)cc1OC
InChIInChI=1S/C23H23N3O5/c1-5-30-20-11-10-15(12-21(20)29-4)23(28)31-14-19(27)16(13-24)22-25(2)17-8-6-7-9-18(17)26(22)3/h6-12H,5,14H2,1-4H3
InChIKeyHDFGTJZIYLZQNU-UHFFFAOYSA-N
MW421.45 g/mol
LogP3.14
Rot. Bonds7

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

[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-ethoxy-3-methoxybenzoate (PubChem CID 55546744) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-ethoxy-3-methoxybenzoate.

Molecular Properties

Compound Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-ethoxy-3-methoxybenzoate
PubChem CID55546744
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-ethoxy-3-methoxybenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)C(C#N)=C2N(C)c3ccccc3N2C)cc1OC
InChIInChI=1S/C23H23N3O5/c1-5-30-20-11-10-15(12-21(20)29-4)23(28)31-14-19(27)16(13-24)22-25(2)17-8-6-7-9-18(17)26(22)3/h6-12H,5,14H2,1-4H3
InChIKeyHDFGTJZIYLZQNU-UHFFFAOYSA-N
XLogP3.14
TPSA92.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

methyl 4-[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropoxy]-3-methoxybenzoate
CID 38925247
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-ethoxybenzoate
CID 55547010
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 27045269
[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-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 43050957
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 35374931
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811094
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501289
[2-(N-methylanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501259
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7416270
2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-[2-(trifluoromethyl)phenoxy]butanenitrile
CID 39014975
propyl 4-ethoxy-3-methoxybenzoate
CID 78907992

Frequently Asked Questions

What is the IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-ethoxy-3-methoxybenzoate?
The IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-ethoxy-3-methoxybenzoate (CID 55546744) is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-ethoxy-3-methoxybenzoate.
What is the SMILES notation for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-ethoxy-3-methoxybenzoate?
The canonical SMILES for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-ethoxy-3-methoxybenzoate is CCOc1ccc(C(=O)OCC(=O)C(C#N)=C2N(C)c3ccccc3N2C)cc1OC.
What is the InChIKey of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-ethoxy-3-methoxybenzoate?
The InChIKey is HDFGTJZIYLZQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-5-30-20-11-10-15(12-21(20)29-4)23(28)31-14-19(27)16(13-24)22-25(2)17-8-6-7-9-18(17)26(22)3/h6-12H,5,14H2,1-4H3.
What are the key properties of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-ethoxy-3-methoxybenzoate?
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-ethoxy-3-methoxybenzoate has a molecular weight of 421.45 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-ethoxy-3-methoxybenzoate is sourced from PubChem (CID 55546744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).