(2,4,5-trichlorophenyl) 2-(2,2-dicyanoethenyl)benzoate

C17H7Cl3N2O2 — CID 22899732

IUPAC(2,4,5-trichlorophenyl) 2-(2,2-dicyanoethenyl)benzoate
SMILESN#CC(C#N)=Cc1ccccc1C(=O)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C17H7Cl3N2O2/c18-13-6-15(20)16(7-14(13)19)24-17(23)12-4-2-1-3-11(12)5-10(8-21)9-22/h1-7H
InChIKeyAOLGKCDWTLSNDS-UHFFFAOYSA-N
MW377.61 g/mol
LogP5.30
Rot. Bonds3

About (2,4,5-trichlorophenyl) 2-(2,2-dicyanoethenyl)benzoate

(2,4,5-trichlorophenyl) 2-(2,2-dicyanoethenyl)benzoate (PubChem CID 22899732) has the molecular formula C17H7Cl3N2O2 and a molecular weight of 377.61 g/mol. Its IUPAC name is (2,4,5-trichlorophenyl) 2-(2,2-dicyanoethenyl)benzoate.

Molecular Properties

Compound Name(2,4,5-trichlorophenyl) 2-(2,2-dicyanoethenyl)benzoate
PubChem CID22899732
Molecular FormulaC17H7Cl3N2O2
Molecular Weight377.61 g/mol
Exact Mass375.96
IUPAC Name(2,4,5-trichlorophenyl) 2-(2,2-dicyanoethenyl)benzoate
SMILESN#CC(C#N)=Cc1ccccc1C(=O)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C17H7Cl3N2O2/c18-13-6-15(20)16(7-14(13)19)24-17(23)12-4-2-1-3-11(12)5-10(8-21)9-22/h1-7H
InChIKeyAOLGKCDWTLSNDS-UHFFFAOYSA-N
XLogP5.30
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.61
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 2-chlorobenzoate
CID 94844498
2-[(2-hydroxyphenyl)methylidene]propanedinitrile
CID 23409
[4-(2,2-dicyanoethenyl)phenyl] 2-iodobenzoate
CID 19219363
(2,4-dichlorophenyl) 2-hydroxybenzoate
CID 520433
[3-(2,2-dicyanoethenyl)phenyl] 2,4,5-trichlorobenzenesulfonate
CID 22899706
methyl 2-[(E)-3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 9366103
(4-bromo-2-chlorophenyl) 2-fluorobenzoate
CID 23011823
methyl 2-[(E)-3-(3-chloro-4-fluoroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 9353337
2-[[2-(2-phenoxyethoxy)phenyl]methylidene]propanedinitrile
CID 3458748
2-[(2-iodophenyl)methylidene]propanedinitrile
CID 2302403
(2,4,5-trichlorophenyl) 2,3,4,5,6-pentafluorobenzoate
CID 91732062
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 39114770

Frequently Asked Questions

What is the IUPAC name of (2,4,5-trichlorophenyl) 2-(2,2-dicyanoethenyl)benzoate?
The IUPAC name of (2,4,5-trichlorophenyl) 2-(2,2-dicyanoethenyl)benzoate (CID 22899732) is (2,4,5-trichlorophenyl) 2-(2,2-dicyanoethenyl)benzoate.
What is the SMILES notation for (2,4,5-trichlorophenyl) 2-(2,2-dicyanoethenyl)benzoate?
The canonical SMILES for (2,4,5-trichlorophenyl) 2-(2,2-dicyanoethenyl)benzoate is N#CC(C#N)=Cc1ccccc1C(=O)Oc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of (2,4,5-trichlorophenyl) 2-(2,2-dicyanoethenyl)benzoate?
The InChIKey is AOLGKCDWTLSNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7Cl3N2O2/c18-13-6-15(20)16(7-14(13)19)24-17(23)12-4-2-1-3-11(12)5-10(8-21)9-22/h1-7H.
What are the key properties of (2,4,5-trichlorophenyl) 2-(2,2-dicyanoethenyl)benzoate?
(2,4,5-trichlorophenyl) 2-(2,2-dicyanoethenyl)benzoate has a molecular weight of 377.61 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,5-trichlorophenyl) 2-(2,2-dicyanoethenyl)benzoate is sourced from PubChem (CID 22899732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).