[2-[4-[5-(2,5-dichlorophenyl)triazol-1-yl]phenyl]-2-oxoethyl] 2-fluorobenzoate

C23H14Cl2FN3O3 — CID 47093612

IUPAC[2-[4-[5-(2,5-dichlorophenyl)triazol-1-yl]phenyl]-2-oxoethyl] 2-fluorobenzoate
SMILESO=C(COC(=O)c1ccccc1F)c1ccc(-n2nncc2-c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C23H14Cl2FN3O3/c24-15-7-10-19(25)18(11-15)21-12-27-28-29(21)16-8-5-14(6-9-16)22(30)13-32-23(31)17-3-1-2-4-20(17)26/h1-12H,13H2
InChIKeyWFGIJLSEVVQGIS-UHFFFAOYSA-N
MW470.29 g/mol
LogP5.42
Rot. Bonds6

About [2-[4-[5-(2,5-dichlorophenyl)triazol-1-yl]phenyl]-2-oxoethyl] 2-fluorobenzoate

[2-[4-[5-(2,5-dichlorophenyl)triazol-1-yl]phenyl]-2-oxoethyl] 2-fluorobenzoate (PubChem CID 47093612) has the molecular formula C23H14Cl2FN3O3 and a molecular weight of 470.29 g/mol. Its IUPAC name is [2-[4-[5-(2,5-dichlorophenyl)triazol-1-yl]phenyl]-2-oxoethyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[2-[4-[5-(2,5-dichlorophenyl)triazol-1-yl]phenyl]-2-oxoethyl] 2-fluorobenzoate
PubChem CID47093612
Molecular FormulaC23H14Cl2FN3O3
Molecular Weight470.29 g/mol
Exact Mass469.04
IUPAC Name[2-[4-[5-(2,5-dichlorophenyl)triazol-1-yl]phenyl]-2-oxoethyl] 2-fluorobenzoate
SMILESO=C(COC(=O)c1ccccc1F)c1ccc(-n2nncc2-c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C23H14Cl2FN3O3/c24-15-7-10-19(25)18(11-15)21-12-27-28-29(21)16-8-5-14(6-9-16)22(30)13-32-23(31)17-3-1-2-4-20(17)26/h1-12H,13H2
InChIKeyWFGIJLSEVVQGIS-UHFFFAOYSA-N
XLogP5.42
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.29
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[4-[5-(4-chlorophenyl)triazol-1-yl]phenyl]-2-oxoethyl] 4-bromobenzoate
CID 51136217
4-chloro-3-(3-phenyltriazol-4-yl)benzoic acid
CID 107989896
[2-(4-chlorophenyl)-2-oxoethyl] 2-chlorobenzoate
CID 587174
4-chloro-2-(3-phenyltriazol-4-yl)benzoic acid
CID 107989897
[2-(2,5-dichlorophenyl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 23793601
3-chloro-4-(3-phenyltriazol-4-yl)benzoic acid
CID 114689478
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-aminobenzoate
CID 15702453
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-fluorobenzoate
CID 2511319
phenacyl 2-(4-chlorobenzoyl)benzoate
CID 2586328
[2-(4-chlorophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 2400676
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)benzoate
CID 1332724
[2-(2,5-dichlorophenyl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 23882207

Frequently Asked Questions

What is the IUPAC name of [2-[4-[5-(2,5-dichlorophenyl)triazol-1-yl]phenyl]-2-oxoethyl] 2-fluorobenzoate?
The IUPAC name of [2-[4-[5-(2,5-dichlorophenyl)triazol-1-yl]phenyl]-2-oxoethyl] 2-fluorobenzoate (CID 47093612) is [2-[4-[5-(2,5-dichlorophenyl)triazol-1-yl]phenyl]-2-oxoethyl] 2-fluorobenzoate.
What is the SMILES notation for [2-[4-[5-(2,5-dichlorophenyl)triazol-1-yl]phenyl]-2-oxoethyl] 2-fluorobenzoate?
The canonical SMILES for [2-[4-[5-(2,5-dichlorophenyl)triazol-1-yl]phenyl]-2-oxoethyl] 2-fluorobenzoate is O=C(COC(=O)c1ccccc1F)c1ccc(-n2nncc2-c2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of [2-[4-[5-(2,5-dichlorophenyl)triazol-1-yl]phenyl]-2-oxoethyl] 2-fluorobenzoate?
The InChIKey is WFGIJLSEVVQGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2FN3O3/c24-15-7-10-19(25)18(11-15)21-12-27-28-29(21)16-8-5-14(6-9-16)22(30)13-32-23(31)17-3-1-2-4-20(17)26/h1-12H,13H2.
What are the key properties of [2-[4-[5-(2,5-dichlorophenyl)triazol-1-yl]phenyl]-2-oxoethyl] 2-fluorobenzoate?
[2-[4-[5-(2,5-dichlorophenyl)triazol-1-yl]phenyl]-2-oxoethyl] 2-fluorobenzoate has a molecular weight of 470.29 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[5-(2,5-dichlorophenyl)triazol-1-yl]phenyl]-2-oxoethyl] 2-fluorobenzoate is sourced from PubChem (CID 47093612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).