[1-(2,4-dichlorophenyl)-2-(tetrazol-1-yl)ethenyl] 4-(dimethylamino)benzoate

C18H15Cl2N5O2 — CID 139894510

IUPAC[1-(2,4-dichlorophenyl)-2-(tetrazol-1-yl)ethenyl] 4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OC(=Cn2cnnn2)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H15Cl2N5O2/c1-24(2)14-6-3-12(4-7-14)18(26)27-17(10-25-11-21-22-23-25)15-8-5-13(19)9-16(15)20/h3-11H,1-2H3
InChIKeyMZCGZGCOVBKOJZ-UHFFFAOYSA-N
MW404.26 g/mol
LogP3.86
Rot. Bonds5

About [1-(2,4-dichlorophenyl)-2-(tetrazol-1-yl)ethenyl] 4-(dimethylamino)benzoate

[1-(2,4-dichlorophenyl)-2-(tetrazol-1-yl)ethenyl] 4-(dimethylamino)benzoate (PubChem CID 139894510) has the molecular formula C18H15Cl2N5O2 and a molecular weight of 404.26 g/mol. Its IUPAC name is [1-(2,4-dichlorophenyl)-2-(tetrazol-1-yl)ethenyl] 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name[1-(2,4-dichlorophenyl)-2-(tetrazol-1-yl)ethenyl] 4-(dimethylamino)benzoate
PubChem CID139894510
Molecular FormulaC18H15Cl2N5O2
Molecular Weight404.26 g/mol
Exact Mass403.06
IUPAC Name[1-(2,4-dichlorophenyl)-2-(tetrazol-1-yl)ethenyl] 4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OC(=Cn2cnnn2)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H15Cl2N5O2/c1-24(2)14-6-3-12(4-7-14)18(26)27-17(10-25-11-21-22-23-25)15-8-5-13(19)9-16(15)20/h3-11H,1-2H3
InChIKeyMZCGZGCOVBKOJZ-UHFFFAOYSA-N
XLogP3.86
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethenyl] 4-chlorobenzoate
CID 4991198
[1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethenyl] acetate
CID 139894512
N-[4-(2,4-dichlorobenzoyl)phenyl]-N-methylformamide
CID 43340829
(E)-2-[(2,4-dichlorobenzoyl)amino]-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 6985024
1-[(Z)-2-(2,4-dichlorophenyl)-2-ethoxyethenyl]-1,2,4-triazole
CID 70539608
ethyl 4-[[4-chloro-2-(tetrazol-1-yl)benzoyl]amino]benzoate
CID 42582252
(4-amino-2-chlorophenyl)-[4-(dimethylamino)phenyl]methanone
CID 134092266
2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 67019924
prop-1-en-2-yl 2,4-dichlorobenzoate
CID 89323884
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
CID 8534023
1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 132968742
2-(2,4-dichlorophenoxy)-1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]ethanone
CID 108546866

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dichlorophenyl)-2-(tetrazol-1-yl)ethenyl] 4-(dimethylamino)benzoate?
The IUPAC name of [1-(2,4-dichlorophenyl)-2-(tetrazol-1-yl)ethenyl] 4-(dimethylamino)benzoate (CID 139894510) is [1-(2,4-dichlorophenyl)-2-(tetrazol-1-yl)ethenyl] 4-(dimethylamino)benzoate.
What is the SMILES notation for [1-(2,4-dichlorophenyl)-2-(tetrazol-1-yl)ethenyl] 4-(dimethylamino)benzoate?
The canonical SMILES for [1-(2,4-dichlorophenyl)-2-(tetrazol-1-yl)ethenyl] 4-(dimethylamino)benzoate is CN(C)c1ccc(C(=O)OC(=Cn2cnnn2)c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of [1-(2,4-dichlorophenyl)-2-(tetrazol-1-yl)ethenyl] 4-(dimethylamino)benzoate?
The InChIKey is MZCGZGCOVBKOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N5O2/c1-24(2)14-6-3-12(4-7-14)18(26)27-17(10-25-11-21-22-23-25)15-8-5-13(19)9-16(15)20/h3-11H,1-2H3.
What are the key properties of [1-(2,4-dichlorophenyl)-2-(tetrazol-1-yl)ethenyl] 4-(dimethylamino)benzoate?
[1-(2,4-dichlorophenyl)-2-(tetrazol-1-yl)ethenyl] 4-(dimethylamino)benzoate has a molecular weight of 404.26 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dichlorophenyl)-2-(tetrazol-1-yl)ethenyl] 4-(dimethylamino)benzoate is sourced from PubChem (CID 139894510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).