[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate

C17H14BrN3O4 — CID 653067

IUPAC[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
SMILESCOc1ccc(C(=O)COC(=O)Cn2nnc3ccccc32)cc1Br
InChIInChI=1S/C17H14BrN3O4/c1-24-16-7-6-11(8-12(16)18)15(22)10-25-17(23)9-21-14-5-3-2-4-13(14)19-20-21/h2-8H,9-10H2,1H3
InChIKeyXHZJGWJNPLASDZ-UHFFFAOYSA-N
MW404.22 g/mol
LogP2.63
Rot. Bonds6

About [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate

[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate (PubChem CID 653067) has the molecular formula C17H14BrN3O4 and a molecular weight of 404.22 g/mol. Its IUPAC name is [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate.

Molecular Properties

Compound Name[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
PubChem CID653067
Molecular FormulaC17H14BrN3O4
Molecular Weight404.22 g/mol
Exact Mass403.02
IUPAC Name[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
SMILESCOc1ccc(C(=O)COC(=O)Cn2nnc3ccccc32)cc1Br
InChIInChI=1S/C17H14BrN3O4/c1-24-16-7-6-11(8-12(16)18)15(22)10-25-17(23)9-21-14-5-3-2-4-13(14)19-20-21/h2-8H,9-10H2,1H3
InChIKeyXHZJGWJNPLASDZ-UHFFFAOYSA-N
XLogP2.63
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.22
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-Benzotriazolyl-1-(4-methoxyphenyl)ethan-1-one
CID 3812150
1-(3-bromo-4-methoxybenzoyl)-1H-1,2,3-benzotriazole
CID 833492
[2-(2-Methoxyphenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
CID 2357447
3-(1h-Benzo[d][1,2,3]triazol-1-yl)-1-(4-methoxyphenyl)-1-oxopropan-2-yl benzoate
CID 24850095
3-(1H-1,2,3-Benzotriazol-1-yl)-1-(4-methoxyphenyl)propan-1-one
CID 86078189
[2-(Benzotriazol-1-yl)-1-(3-bromophenyl)ethyl] benzoate
CID 91173202
Benzoic acid 1-benzotriazol-1-ylmethyl-2-(3-methoxy-phenyl)-2-oxo-ethyl ester
CID 129713102
2-(1H-Benzotriazol-1-yl)-1-(3-bromobenzoyl)ethyl benzoate
CID 139075931
[2-(3-Bromo-4-methoxyphenyl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 33852833
[2-[[4-(Difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
CID 55373906
[4-(4-Fluorobenzoyl)phenyl] 2-(benzotriazol-1-yl)acetate
CID 133865632
2-(4-Bromophenyl)-2-oxoethyl 1H-1,2,3-benzotriazol-1-ylacetate
CID 1203750

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate?
The IUPAC name of [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate (CID 653067) is [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate.
What is the SMILES notation for [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate?
The canonical SMILES for [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate is COc1ccc(C(=O)COC(=O)Cn2nnc3ccccc32)cc1Br.
What is the InChIKey of [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate?
The InChIKey is XHZJGWJNPLASDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O4/c1-24-16-7-6-11(8-12(16)18)15(22)10-25-17(23)9-21-14-5-3-2-4-13(14)19-20-21/h2-8H,9-10H2,1H3.
What are the key properties of [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate?
[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate has a molecular weight of 404.22 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate is sourced from PubChem (CID 653067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).