[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(2-methoxy-4-methylphenoxy)acetate

C23H23N3O5 — CID 18283537

IUPAC[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(2-methoxy-4-methylphenoxy)acetate
SMILESCOc1cc(C)ccc1OCC(=O)OCC(=O)C(C#N)=C1N(C)c2ccccc2N1C
InChIInChI=1S/C23H23N3O5/c1-15-9-10-20(21(11-15)29-4)30-14-22(28)31-13-19(27)16(12-24)23-25(2)17-7-5-6-8-18(17)26(23)3/h5-11H,13-14H2,1-4H3
InChIKeyZZCGHFGUSGFSLW-UHFFFAOYSA-N
MW421.45 g/mol
LogP2.82
Rot. Bonds7

About [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(2-methoxy-4-methylphenoxy)acetate

[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(2-methoxy-4-methylphenoxy)acetate (PubChem CID 18283537) 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] 2-(2-methoxy-4-methylphenoxy)acetate.

Molecular Properties

Compound Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(2-methoxy-4-methylphenoxy)acetate
PubChem CID18283537
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(2-methoxy-4-methylphenoxy)acetate
SMILESCOc1cc(C)ccc1OCC(=O)OCC(=O)C(C#N)=C1N(C)c2ccccc2N1C
InChIInChI=1S/C23H23N3O5/c1-15-9-10-20(21(11-15)29-4)30-14-22(28)31-13-19(27)16(12-24)23-25(2)17-7-5-6-8-18(17)26(23)3/h5-11H,13-14H2,1-4H3
InChIKeyZZCGHFGUSGFSLW-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
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

4-(2-chloro-5-methylphenoxy)-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile
CID 38861336
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-ethoxy-3-methoxybenzoate
CID 55546744
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 35374931
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 27041389
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 16617034
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-nitroanilino)butanoate
CID 43050574
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate
CID 48703147
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 6-chloro-2H-chromene-3-carboxylate
CID 18226656
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2-methoxy-4-methylphenoxy)acetate
CID 4044601
[2-(2-benzylanilino)-2-oxoethyl] 2-(2-methoxy-4-methylphenoxy)acetate
CID 29342398
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate
CID 3662237

Frequently Asked Questions

What is the IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(2-methoxy-4-methylphenoxy)acetate?
The IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(2-methoxy-4-methylphenoxy)acetate (CID 18283537) is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(2-methoxy-4-methylphenoxy)acetate.
What is the SMILES notation for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(2-methoxy-4-methylphenoxy)acetate?
The canonical SMILES for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(2-methoxy-4-methylphenoxy)acetate is COc1cc(C)ccc1OCC(=O)OCC(=O)C(C#N)=C1N(C)c2ccccc2N1C.
What is the InChIKey of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(2-methoxy-4-methylphenoxy)acetate?
The InChIKey is ZZCGHFGUSGFSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-15-9-10-20(21(11-15)29-4)30-14-22(28)31-13-19(27)16(12-24)23-25(2)17-7-5-6-8-18(17)26(23)3/h5-11H,13-14H2,1-4H3.
What are the key properties of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(2-methoxy-4-methylphenoxy)acetate?
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(2-methoxy-4-methylphenoxy)acetate has a molecular weight of 421.45 g/mol, XLogP of 2.82, 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] 2-(2-methoxy-4-methylphenoxy)acetate is sourced from PubChem (CID 18283537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).