1-[2-[(2,5-dichlorophenyl)methoxy]-2-phenylethyl]benzotriazole

C21H17Cl2N3O — CID 123972162

IUPAC1-[2-[(2,5-dichlorophenyl)methoxy]-2-phenylethyl]benzotriazole
SMILESClc1ccc(Cl)c(COC(Cn2nnc3ccccc32)c2ccccc2)c1
InChIInChI=1S/C21H17Cl2N3O/c22-17-10-11-18(23)16(12-17)14-27-21(15-6-2-1-3-7-15)13-26-20-9-5-4-8-19(20)24-25-26/h1-12,21H,13-14H2
InChIKeyIOUNSVRVXOLTHU-UHFFFAOYSA-N
MW398.29 g/mol
LogP5.70
Rot. Bonds6

About 1-[2-[(2,5-dichlorophenyl)methoxy]-2-phenylethyl]benzotriazole

1-[2-[(2,5-dichlorophenyl)methoxy]-2-phenylethyl]benzotriazole (PubChem CID 123972162) has the molecular formula C21H17Cl2N3O and a molecular weight of 398.29 g/mol. Its IUPAC name is 1-[2-[(2,5-dichlorophenyl)methoxy]-2-phenylethyl]benzotriazole.

Molecular Properties

Compound Name1-[2-[(2,5-dichlorophenyl)methoxy]-2-phenylethyl]benzotriazole
PubChem CID123972162
Molecular FormulaC21H17Cl2N3O
Molecular Weight398.29 g/mol
Exact Mass397.07
IUPAC Name1-[2-[(2,5-dichlorophenyl)methoxy]-2-phenylethyl]benzotriazole
SMILESClc1ccc(Cl)c(COC(Cn2nnc3ccccc32)c2ccccc2)c1
InChIInChI=1S/C21H17Cl2N3O/c22-17-10-11-18(23)16(12-17)14-27-21(15-6-2-1-3-7-15)13-26-20-9-5-4-8-19(20)24-25-26/h1-12,21H,13-14H2
InChIKeyIOUNSVRVXOLTHU-UHFFFAOYSA-N
XLogP5.70
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.29
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methoxy-2-phenylethyl)benzotriazole
CID 3740185
2-(benzotriazol-1-yl)-1-(2,4-dichlorophenyl)ethanol
CID 53377790
N-(benzotriazol-1-ylmethyl)-2,5-dichloroaniline
CID 683943
1-[2-[(3,4-dichlorophenyl)methoxy]-2-phenylethyl]benzimidazole
CID 16729034
1-[(2,4-dichlorophenyl)methoxy]benzotriazole
CID 682205
1-[(4-chlorophenyl)methyl]benzotriazole
CID 894883
2-(benzotriazol-1-yl)-1-(2-chlorophenyl)ethanol
CID 56837220
diethyl 2-(benzotriazol-1-ylmethyl)propanedioate
CID 10039908
2-(benzotriazol-1-yl)-N-(2-chloroethyl)-N-[(4-chlorophenyl)-phenylmethyl]ethanamine
CID 53391443
2-(benzotriazol-1-yl)-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
CID 8025608
1-[(4-chloro-3-methoxyphenyl)methyl]benzotriazole
CID 90392764
4-(benzotriazol-1-yl)-2-phenylbutanal
CID 91092912

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,5-dichlorophenyl)methoxy]-2-phenylethyl]benzotriazole?
The IUPAC name of 1-[2-[(2,5-dichlorophenyl)methoxy]-2-phenylethyl]benzotriazole (CID 123972162) is 1-[2-[(2,5-dichlorophenyl)methoxy]-2-phenylethyl]benzotriazole.
What is the SMILES notation for 1-[2-[(2,5-dichlorophenyl)methoxy]-2-phenylethyl]benzotriazole?
The canonical SMILES for 1-[2-[(2,5-dichlorophenyl)methoxy]-2-phenylethyl]benzotriazole is Clc1ccc(Cl)c(COC(Cn2nnc3ccccc32)c2ccccc2)c1.
What is the InChIKey of 1-[2-[(2,5-dichlorophenyl)methoxy]-2-phenylethyl]benzotriazole?
The InChIKey is IOUNSVRVXOLTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O/c22-17-10-11-18(23)16(12-17)14-27-21(15-6-2-1-3-7-15)13-26-20-9-5-4-8-19(20)24-25-26/h1-12,21H,13-14H2.
What are the key properties of 1-[2-[(2,5-dichlorophenyl)methoxy]-2-phenylethyl]benzotriazole?
1-[2-[(2,5-dichlorophenyl)methoxy]-2-phenylethyl]benzotriazole has a molecular weight of 398.29 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,5-dichlorophenyl)methoxy]-2-phenylethyl]benzotriazole is sourced from PubChem (CID 123972162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).