2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)acetic acid

C20H13BrClN3O3 — CID 23540581

IUPAC2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)acetic acid
SMILESO=C(O)C(Oc1ccc(Cl)cc1-n1nc2ccccc2n1)c1ccc(Br)cc1
InChIInChI=1S/C20H13BrClN3O3/c21-13-7-5-12(6-8-13)19(20(26)27)28-18-10-9-14(22)11-17(18)25-23-15-3-1-2-4-16(15)24-25/h1-11,19H,(H,26,27)
InChIKeyQOPHYYOWPWJYGU-UHFFFAOYSA-N
MW458.70 g/mol
LogP5.04
Rot. Bonds5

About 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)acetic acid

2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)acetic acid (PubChem CID 23540581) has the molecular formula C20H13BrClN3O3 and a molecular weight of 458.70 g/mol. Its IUPAC name is 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)acetic acid.

Molecular Properties

Compound Name2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)acetic acid
PubChem CID23540581
Molecular FormulaC20H13BrClN3O3
Molecular Weight458.70 g/mol
Exact Mass456.98
IUPAC Name2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)acetic acid
SMILESO=C(O)C(Oc1ccc(Cl)cc1-n1nc2ccccc2n1)c1ccc(Br)cc1
InChIInChI=1S/C20H13BrClN3O3/c21-13-7-5-12(6-8-13)19(20(26)27)28-18-10-9-14(22)11-17(18)25-23-15-3-1-2-4-16(15)24-25/h1-11,19H,(H,26,27)
InChIKeyQOPHYYOWPWJYGU-UHFFFAOYSA-N
XLogP5.04
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.70
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;(2S)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid
CID 159533564
tris(2-[2-(benzotriazol-2-yl)-4-bromophenoxy]-2-(3-chlorophenyl)acetic acid);methane
CID 162248960
2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)propanoic acid
CID 23540582
2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)acetic acid
CID 23540518
tris(2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)propanoic acid);methane
CID 160690122
2-(2-bromo-4-chlorophenoxy)-2-phenylacetic acid
CID 22683110
2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-chlorophenyl)acetonitrile
CID 23540584
lithium;dipotassium;2-(benzotriazol-2-yl)-4-chlorophenol;2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetic acid;hydride;methane;methyl 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetate;methyl 2-bromo-2-(3-bromophenyl)acetate;oxido formate;hydroxide
CID 158536875
(2S)-2-(2,4-dichlorophenoxy)-2-phenylacetic acid
CID 42233563
(2S)-2-(4-bromophenoxy)-2-(4-chlorophenyl)acetic acid
CID 124505606
methyl 2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylacetate
CID 23540886
2-(2,5-dichlorophenoxy)-2-phenylacetic acid
CID 22683206

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)acetic acid?
The IUPAC name of 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)acetic acid (CID 23540581) is 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)acetic acid.
What is the SMILES notation for 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)acetic acid?
The canonical SMILES for 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)acetic acid is O=C(O)C(Oc1ccc(Cl)cc1-n1nc2ccccc2n1)c1ccc(Br)cc1.
What is the InChIKey of 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)acetic acid?
The InChIKey is QOPHYYOWPWJYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrClN3O3/c21-13-7-5-12(6-8-13)19(20(26)27)28-18-10-9-14(22)11-17(18)25-23-15-3-1-2-4-16(15)24-25/h1-11,19H,(H,26,27).
What are the key properties of 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)acetic acid?
2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)acetic acid has a molecular weight of 458.70 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)acetic acid is sourced from PubChem (CID 23540581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).