1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]benzotriazole

C21H16Cl3N3O — CID 53377791

IUPAC1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]benzotriazole
SMILESClc1ccc(COC(Cn2nnc3ccccc32)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C21H16Cl3N3O/c22-15-7-5-14(6-8-15)13-28-21(17-10-9-16(23)11-18(17)24)12-27-20-4-2-1-3-19(20)25-26-27/h1-11,21H,12-13H2
InChIKeyPJNNRQXEOBDWDY-UHFFFAOYSA-N
MW432.74 g/mol
LogP6.35
Rot. Bonds6

About 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]benzotriazole

1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]benzotriazole (PubChem CID 53377791) has the molecular formula C21H16Cl3N3O and a molecular weight of 432.74 g/mol. Its IUPAC name is 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]benzotriazole.

Molecular Properties

Compound Name1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]benzotriazole
PubChem CID53377791
Molecular FormulaC21H16Cl3N3O
Molecular Weight432.74 g/mol
Exact Mass431.04
IUPAC Name1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]benzotriazole
SMILESClc1ccc(COC(Cn2nnc3ccccc32)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C21H16Cl3N3O/c22-15-7-5-14(6-8-15)13-28-21(17-10-9-16(23)11-18(17)24)12-27-20-4-2-1-3-19(20)25-26-27/h1-11,21H,12-13H2
InChIKeyPJNNRQXEOBDWDY-UHFFFAOYSA-N
XLogP6.35
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.74
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]benzotriazole?
The IUPAC name of 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]benzotriazole (CID 53377791) is 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]benzotriazole.
What is the SMILES notation for 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]benzotriazole?
The canonical SMILES for 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]benzotriazole is Clc1ccc(COC(Cn2nnc3ccccc32)c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]benzotriazole?
The InChIKey is PJNNRQXEOBDWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl3N3O/c22-15-7-5-14(6-8-15)13-28-21(17-10-9-16(23)11-18(17)24)12-27-20-4-2-1-3-19(20)25-26-27/h1-11,21H,12-13H2.
What are the key properties of 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]benzotriazole?
1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]benzotriazole has a molecular weight of 432.74 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]benzotriazole is sourced from PubChem (CID 53377791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).