1-(benzotriazol-1-yl)-3-[4-(3-chlorophenyl)phenoxy]propan-2-one

C21H16ClN3O2 — CID 132819853

IUPAC1-(benzotriazol-1-yl)-3-[4-(3-chlorophenyl)phenoxy]propan-2-one
SMILESO=C(COc1ccc(-c2cccc(Cl)c2)cc1)Cn1nnc2ccccc21
InChIInChI=1S/C21H16ClN3O2/c22-17-5-3-4-16(12-17)15-8-10-19(11-9-15)27-14-18(26)13-25-21-7-2-1-6-20(21)23-24-25/h1-12H,13-14H2
InChIKeyPAXBMOPAQIRJLP-UHFFFAOYSA-N
MW377.83 g/mol
LogP4.40
Rot. Bonds6

About 1-(benzotriazol-1-yl)-3-[4-(3-chlorophenyl)phenoxy]propan-2-one

1-(benzotriazol-1-yl)-3-[4-(3-chlorophenyl)phenoxy]propan-2-one (PubChem CID 132819853) has the molecular formula C21H16ClN3O2 and a molecular weight of 377.83 g/mol. Its IUPAC name is 1-(benzotriazol-1-yl)-3-[4-(3-chlorophenyl)phenoxy]propan-2-one.

Molecular Properties

Compound Name1-(benzotriazol-1-yl)-3-[4-(3-chlorophenyl)phenoxy]propan-2-one
PubChem CID132819853
Molecular FormulaC21H16ClN3O2
Molecular Weight377.83 g/mol
Exact Mass377.09
IUPAC Name1-(benzotriazol-1-yl)-3-[4-(3-chlorophenyl)phenoxy]propan-2-one
SMILESO=C(COc1ccc(-c2cccc(Cl)c2)cc1)Cn1nnc2ccccc21
InChIInChI=1S/C21H16ClN3O2/c22-17-5-3-4-16(12-17)15-8-10-19(11-9-15)27-14-18(26)13-25-21-7-2-1-6-20(21)23-24-25/h1-12H,13-14H2
InChIKeyPAXBMOPAQIRJLP-UHFFFAOYSA-N
XLogP4.40
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(benzotriazol-1-yl)-3-(4-phenoxyphenoxy)propan-2-one
CID 102532112
1-(benzotriazol-1-yl)-3-[4-(4-pentoxyphenyl)phenyl]propan-2-one
CID 174374370
2-(benzotriazol-1-yl)-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
CID 8025608
sodium 2-(benzotriazol-1-yl)acetate
CID 23711121
2-(benzotriazol-1-yl)-N-[1-(3-chlorophenyl)propyl]acetamide
CID 134035226
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-chlorophenoxy)acetate
CID 7804023
2-(benzotriazol-1-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 19323586
(4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-1-phenoxypentan-2-one
CID 59607810
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(2H-triazol-4-yl)phenyl]acetamide
CID 171770253
1-(benzotriazol-1-yl)-2-(4-methylphenoxy)ethanone
CID 14896987
[2-(2,4-dichloroanilino)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
CID 23964451
cyclohexyl 2-(benzotriazol-1-yl)acetate
CID 102603743

Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazol-1-yl)-3-[4-(3-chlorophenyl)phenoxy]propan-2-one?
The IUPAC name of 1-(benzotriazol-1-yl)-3-[4-(3-chlorophenyl)phenoxy]propan-2-one (CID 132819853) is 1-(benzotriazol-1-yl)-3-[4-(3-chlorophenyl)phenoxy]propan-2-one.
What is the SMILES notation for 1-(benzotriazol-1-yl)-3-[4-(3-chlorophenyl)phenoxy]propan-2-one?
The canonical SMILES for 1-(benzotriazol-1-yl)-3-[4-(3-chlorophenyl)phenoxy]propan-2-one is O=C(COc1ccc(-c2cccc(Cl)c2)cc1)Cn1nnc2ccccc21.
What is the InChIKey of 1-(benzotriazol-1-yl)-3-[4-(3-chlorophenyl)phenoxy]propan-2-one?
The InChIKey is PAXBMOPAQIRJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2/c22-17-5-3-4-16(12-17)15-8-10-19(11-9-15)27-14-18(26)13-25-21-7-2-1-6-20(21)23-24-25/h1-12H,13-14H2.
What are the key properties of 1-(benzotriazol-1-yl)-3-[4-(3-chlorophenyl)phenoxy]propan-2-one?
1-(benzotriazol-1-yl)-3-[4-(3-chlorophenyl)phenoxy]propan-2-one has a molecular weight of 377.83 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-1-yl)-3-[4-(3-chlorophenyl)phenoxy]propan-2-one is sourced from PubChem (CID 132819853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).