methyl 4-[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropoxy]-3-methoxybenzoate

C22H21N3O5 — CID 38925247

IUPACmethyl 4-[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropoxy]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(OCC(=O)C(C#N)=C2N(C)c3ccccc3N2C)c(OC)c1
InChIInChI=1S/C22H21N3O5/c1-24-16-7-5-6-8-17(16)25(2)21(24)15(12-23)18(26)13-30-19-10-9-14(22(27)29-4)11-20(19)28-3/h5-11H,13H2,1-4H3
InChIKeyILFDRUXOMCVQFW-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.75
Rot. Bonds6

About methyl 4-[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropoxy]-3-methoxybenzoate

methyl 4-[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropoxy]-3-methoxybenzoate (PubChem CID 38925247) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is methyl 4-[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropoxy]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropoxy]-3-methoxybenzoate
PubChem CID38925247
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Namemethyl 4-[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropoxy]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(OCC(=O)C(C#N)=C2N(C)c3ccccc3N2C)c(OC)c1
InChIInChI=1S/C22H21N3O5/c1-24-16-7-5-6-8-17(16)25(2)21(24)15(12-23)18(26)13-30-19-10-9-14(22(27)29-4)11-20(19)28-3/h5-11H,13H2,1-4H3
InChIKeyILFDRUXOMCVQFW-UHFFFAOYSA-N
XLogP2.75
TPSA92.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.75
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'}

Analyze methyl 4-[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropoxy]-3-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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] 2-(2-methoxy-4-methylphenoxy)acetate
CID 18283537
[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] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 35374931
ethane;methyl 4-(cyanomethoxy)-3-methoxybenzoate
CID 144796187
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 43050957
(2Z)-4-(2,4-dichlorophenoxy)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile
CID 7434169
methyl 3-methoxy-4-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethoxy]benzoate
CID 8808009
ethane;methyl 3-methoxy-4-prop-2-ynoxybenzoate
CID 156726713
N,N-dimethylmethanamine;methyl 3-methoxy-4-phenylmethoxybenzoate
CID 145103744
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate
CID 48703147

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropoxy]-3-methoxybenzoate?
The IUPAC name of methyl 4-[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropoxy]-3-methoxybenzoate (CID 38925247) is methyl 4-[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropoxy]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropoxy]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropoxy]-3-methoxybenzoate is COC(=O)c1ccc(OCC(=O)C(C#N)=C2N(C)c3ccccc3N2C)c(OC)c1.
What is the InChIKey of methyl 4-[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropoxy]-3-methoxybenzoate?
The InChIKey is ILFDRUXOMCVQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-24-16-7-5-6-8-17(16)25(2)21(24)15(12-23)18(26)13-30-19-10-9-14(22(27)29-4)11-20(19)28-3/h5-11H,13H2,1-4H3.
What are the key properties of methyl 4-[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropoxy]-3-methoxybenzoate?
methyl 4-[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropoxy]-3-methoxybenzoate has a molecular weight of 407.43 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropoxy]-3-methoxybenzoate is sourced from PubChem (CID 38925247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).