[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethenyl] 4-chlorobenzoate

C18H11Cl3N2O2 — CID 4991198

IUPAC[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethenyl] 4-chlorobenzoate
SMILESO=C(OC(=Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C18H11Cl3N2O2/c19-13-3-1-12(2-4-13)18(24)25-17(10-23-8-7-22-11-23)15-6-5-14(20)9-16(15)21/h1-11H
InChIKeyNRGBALLBCBZJAP-UHFFFAOYSA-N
MW393.66 g/mol
LogP5.66
Rot. Bonds4

About [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethenyl] 4-chlorobenzoate

[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethenyl] 4-chlorobenzoate (PubChem CID 4991198) has the molecular formula C18H11Cl3N2O2 and a molecular weight of 393.66 g/mol. Its IUPAC name is [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethenyl] 4-chlorobenzoate
PubChem CID4991198
Molecular FormulaC18H11Cl3N2O2
Molecular Weight393.66 g/mol
Exact Mass391.99
IUPAC Name[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethenyl] 4-chlorobenzoate
SMILESO=C(OC(=Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C18H11Cl3N2O2/c19-13-3-1-12(2-4-13)18(24)25-17(10-23-8-7-22-11-23)15-6-5-14(20)9-16(15)21/h1-11H
InChIKeyNRGBALLBCBZJAP-UHFFFAOYSA-N
XLogP5.66
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.66
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-2-[2-(4-chlorophenoxy)ethoxy]-2-(2,4-dichlorophenyl)ethenyl]imidazole
CID 3033986
1-[(Z)-2-[2-(4-chlorophenoxy)ethoxy]-2-(2,4-dichlorophenyl)ethenyl]imidazole
CID 10250981
1-[2-[(2-chlorophenoxy)methoxy]-2-(2,4-dichlorophenyl)ethenyl]imidazole
CID 54027975
1-[2-[(4-chlorophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethenyl]imidazole;nitric acid
CID 70582230
1-[(E)-2-(2,4-dichlorophenyl)-3,3-dimethylbut-1-enyl]imidazole
CID 70462372
1-[(Z)-2-butoxy-2-(2,4-dichlorophenyl)ethenyl]imidazole;nitric acid
CID 3038103
[1-(2,4-dichlorophenyl)-2-(tetrazol-1-yl)ethenyl] 4-(dimethylamino)benzoate
CID 139894510
[2-(2,4-dichlorophenyl)-3-imidazol-1-ylprop-2-enyl]sulfanylmethanol
CID 70583033
5-chloro-2-[2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethenoxy]ethylsulfanyl]pyridine
CID 54056354
1-[2-(2,4-dichlorophenyl)-3,3-dimethylbut-1-enyl]imidazole;nitric acid
CID 70462656
1-[2-[2-[(5-bromothiophen-2-yl)methoxy]ethoxy]-2-(2,4-dichlorophenyl)ethenyl]imidazole
CID 54273671
1-[(E)-2-(2,4-dichlorophenyl)oct-1-enyl]imidazole
CID 70462354

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethenyl] 4-chlorobenzoate?
The IUPAC name of [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethenyl] 4-chlorobenzoate (CID 4991198) is [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethenyl] 4-chlorobenzoate.
What is the SMILES notation for [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethenyl] 4-chlorobenzoate?
The canonical SMILES for [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethenyl] 4-chlorobenzoate is O=C(OC(=Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1.
What is the InChIKey of [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethenyl] 4-chlorobenzoate?
The InChIKey is NRGBALLBCBZJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl3N2O2/c19-13-3-1-12(2-4-13)18(24)25-17(10-23-8-7-22-11-23)15-6-5-14(20)9-16(15)21/h1-11H.
What are the key properties of [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethenyl] 4-chlorobenzoate?
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethenyl] 4-chlorobenzoate has a molecular weight of 393.66 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethenyl] 4-chlorobenzoate is sourced from PubChem (CID 4991198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).