[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate

C21H19N3O4 — CID 16617029

IUPAC[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCC(=O)C(C#N)=C2N(C)c3ccccc3N2C)o1
InChIInChI=1S/C21H19N3O4/c1-14-8-9-15(28-14)10-11-20(26)27-13-19(25)16(12-22)21-23(2)17-6-4-5-7-18(17)24(21)3/h4-11H,13H2,1-3H3/b11-10+
InChIKeyHWZUIQZSOKGOAJ-ZHACJKMWSA-N
MW377.40 g/mol
LogP3.03
Rot. Bonds5

About [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate

[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate (PubChem CID 16617029) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
PubChem CID16617029
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCC(=O)C(C#N)=C2N(C)c3ccccc3N2C)o1
InChIInChI=1S/C21H19N3O4/c1-14-8-9-15(28-14)10-11-20(26)27-13-19(25)16(12-22)21-23(2)17-6-4-5-7-18(17)24(21)3/h4-11H,13H2,1-3H3/b11-10+
InChIKeyHWZUIQZSOKGOAJ-ZHACJKMWSA-N
XLogP3.03
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.03
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] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 16617034
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 35528849
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 35374931
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 8760930
[2-(carbamoylamino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate
CID 3652907
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 24518914
4-(2-chloro-5-methylphenoxy)-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile
CID 38861336
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 24518241
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 55568016
[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] 3-(1H-1,2,4-triazol-5-yl)propanoate
CID 75512844
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 35425804

Frequently Asked Questions

What is the IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate?
The IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate (CID 16617029) is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate.
What is the SMILES notation for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate?
The canonical SMILES for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate is Cc1ccc(/C=C/C(=O)OCC(=O)C(C#N)=C2N(C)c3ccccc3N2C)o1.
What is the InChIKey of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate?
The InChIKey is HWZUIQZSOKGOAJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-14-8-9-15(28-14)10-11-20(26)27-13-19(25)16(12-22)21-23(2)17-6-4-5-7-18(17)24(21)3/h4-11H,13H2,1-3H3/b11-10+.
What are the key properties of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate?
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate has a molecular weight of 377.40 g/mol, XLogP of 3.03, 5 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] (E)-3-(5-methylfuran-2-yl)prop-2-enoate is sourced from PubChem (CID 16617029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).