2-[2-(1,7a-dihydrobenzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetic acid

C20H15BrClN3O3 — CID 142810978

IUPAC2-[2-(1,7a-dihydrobenzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetic acid
SMILESO=C(O)C(Oc1ccc(Cl)cc1N1N=C2C=CC=CC2N1)c1cccc(Br)c1
InChIInChI=1S/C20H15BrClN3O3/c21-13-5-3-4-12(10-13)19(20(26)27)28-18-9-8-14(22)11-17(18)25-23-15-6-1-2-7-16(15)24-25/h1-11,15,19,23H,(H,26,27)
InChIKeyOMOAWYIYVNJCQF-UHFFFAOYSA-N
MW460.72 g/mol
LogP4.48
Rot. Bonds5

About 2-[2-(1,7a-dihydrobenzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetic acid

2-[2-(1,7a-dihydrobenzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetic acid (PubChem CID 142810978) has the molecular formula C20H15BrClN3O3 and a molecular weight of 460.72 g/mol. Its IUPAC name is 2-[2-(1,7a-dihydrobenzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetic acid.

Molecular Properties

Compound Name2-[2-(1,7a-dihydrobenzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetic acid
PubChem CID142810978
Molecular FormulaC20H15BrClN3O3
Molecular Weight460.72 g/mol
Exact Mass459.00
IUPAC Name2-[2-(1,7a-dihydrobenzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetic acid
SMILESO=C(O)C(Oc1ccc(Cl)cc1N1N=C2C=CC=CC2N1)c1cccc(Br)c1
InChIInChI=1S/C20H15BrClN3O3/c21-13-5-3-4-12(10-13)19(20(26)27)28-18-9-8-14(22)11-17(18)25-23-15-6-1-2-7-16(15)24-25/h1-11,15,19,23H,(H,26,27)
InChIKeyOMOAWYIYVNJCQF-UHFFFAOYSA-N
XLogP4.48
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.72
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(1,7a-dihydrobenzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid
CID 143298384
2-(2-bromo-4-chlorophenoxy)-2-phenylacetic acid
CID 22683110
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)acetic acid
CID 23540581
2-(3-bromophenyl)-2-[4-chloro-2-(1-ethylpyrazol-3-yl)phenoxy]acetic acid
CID 23540643
(2R)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;(2S)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid
CID 159533564
[(Z)-(6-aminocyclohexa-2,4-dien-1-ylidene)amino]-[2-[carboxy(phenyl)methoxy]-5-chlorophenyl]azanide
CID 142810971
(2R)-2-(2,5-dichlorophenoxy)-2-phenylacetic acid
CID 42177498
2-(2,5-dichlorophenoxy)-2-phenylacetic acid
CID 22683206
(2S)-2-(2,4-dichlorophenoxy)-2-phenylacetic acid
CID 42233563
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
(2R)-2-(3-bromophenoxy)-2-phenylacetic acid
CID 42181032

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,7a-dihydrobenzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetic acid?
The IUPAC name of 2-[2-(1,7a-dihydrobenzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetic acid (CID 142810978) is 2-[2-(1,7a-dihydrobenzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetic acid.
What is the SMILES notation for 2-[2-(1,7a-dihydrobenzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetic acid?
The canonical SMILES for 2-[2-(1,7a-dihydrobenzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetic acid is O=C(O)C(Oc1ccc(Cl)cc1N1N=C2C=CC=CC2N1)c1cccc(Br)c1.
What is the InChIKey of 2-[2-(1,7a-dihydrobenzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetic acid?
The InChIKey is OMOAWYIYVNJCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrClN3O3/c21-13-5-3-4-12(10-13)19(20(26)27)28-18-9-8-14(22)11-17(18)25-23-15-6-1-2-7-16(15)24-25/h1-11,15,19,23H,(H,26,27).
What are the key properties of 2-[2-(1,7a-dihydrobenzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetic acid?
2-[2-(1,7a-dihydrobenzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetic acid has a molecular weight of 460.72 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,7a-dihydrobenzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetic acid is sourced from PubChem (CID 142810978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).