[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate

C22H17Cl2N3O3 — CID 16617034

IUPAC[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESCN1C(=C(C#N)C(=O)COC(=O)/C=C/c2ccc(Cl)c(Cl)c2)N(C)c2ccccc21
InChIInChI=1S/C22H17Cl2N3O3/c1-26-18-5-3-4-6-19(18)27(2)22(26)15(12-25)20(28)13-30-21(29)10-8-14-7-9-16(23)17(24)11-14/h3-11H,13H2,1-2H3/b10-8+
InChIKeyFXLJWNNBELDGLG-CSKARUKUSA-N
MW442.30 g/mol
LogP4.44
Rot. Bonds5

About [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate

[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate (PubChem CID 16617034) has the molecular formula C22H17Cl2N3O3 and a molecular weight of 442.30 g/mol. Its IUPAC name is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
PubChem CID16617034
Molecular FormulaC22H17Cl2N3O3
Molecular Weight442.30 g/mol
Exact Mass441.06
IUPAC Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESCN1C(=C(C#N)C(=O)COC(=O)/C=C/c2ccc(Cl)c(Cl)c2)N(C)c2ccccc21
InChIInChI=1S/C22H17Cl2N3O3/c1-26-18-5-3-4-6-19(18)27(2)22(26)15(12-25)20(28)13-30-21(29)10-8-14-7-9-16(23)17(24)11-14/h3-11H,13H2,1-2H3/b10-8+
InChIKeyFXLJWNNBELDGLG-CSKARUKUSA-N
XLogP4.44
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.30
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 35374931
[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-(5-methylfuran-2-yl)prop-2-enoate
CID 16617029
4-(2-chloro-5-methylphenoxy)-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile
CID 38861336
phenacyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 2528340
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-chloro-2-nitrobenzoate
CID 30627947
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7997100
(4-amino-3-cyano-2-oxopent-3-enyl) 3-(3-chlorophenyl)prop-2-enoate
CID 71954033
[2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7997069
propyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 19177097
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 2528196
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7997303

Frequently Asked Questions

What is the IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate (CID 16617034) is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate is CN1C(=C(C#N)C(=O)COC(=O)/C=C/c2ccc(Cl)c(Cl)c2)N(C)c2ccccc21.
What is the InChIKey of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The InChIKey is FXLJWNNBELDGLG-CSKARUKUSA-N. The full InChI is InChI=1S/C22H17Cl2N3O3/c1-26-18-5-3-4-6-19(18)27(2)22(26)15(12-25)20(28)13-30-21(29)10-8-14-7-9-16(23)17(24)11-14/h3-11H,13H2,1-2H3/b10-8+.
What are the key properties of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate has a molecular weight of 442.30 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 16617034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).