(2R)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;(2S)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid

C40H28Cl2N6O6 — CID 159533564

IUPAC(2R)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;(2S)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid
SMILESO=C(O)[C@@H](Oc1ccc(Cl)cc1-n1nc2ccccc2n1)c1ccccc1.O=C(O)[C@H](Oc1ccc(Cl)cc1-n1nc2ccccc2n1)c1ccccc1
InChIInChI=1S/2C20H14ClN3O3/c2*21-14-10-11-18(27-19(20(25)26)13-6-2-1-3-7-13)17(12-14)24-22-15-8-4-5-9-16(15)23-24/h2*1-12,19H,(H,25,26)/t2*19-/m10/s1
InChIKeyMDHPJKWUAOALIU-OYPHMNEHSA-N
MW759.61 g/mol
LogP8.56
Rot. Bonds10

About (2R)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;(2S)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid

(2R)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;(2S)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid (PubChem CID 159533564) has the molecular formula C40H28Cl2N6O6 and a molecular weight of 759.61 g/mol. Its IUPAC name is (2R)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;(2S)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;(2S)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid
PubChem CID159533564
Molecular FormulaC40H28Cl2N6O6
Molecular Weight759.61 g/mol
Exact Mass758.14
IUPAC Name(2R)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;(2S)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid
SMILESO=C(O)[C@@H](Oc1ccc(Cl)cc1-n1nc2ccccc2n1)c1ccccc1.O=C(O)[C@H](Oc1ccc(Cl)cc1-n1nc2ccccc2n1)c1ccccc1
InChIInChI=1S/2C20H14ClN3O3/c2*21-14-10-11-18(27-19(20(25)26)13-6-2-1-3-7-13)17(12-14)24-22-15-8-4-5-9-16(15)23-24/h2*1-12,19H,(H,25,26)/t2*19-/m10/s1
InChIKeyMDHPJKWUAOALIU-OYPHMNEHSA-N
XLogP8.56
TPSA154.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.61
LogP ≤ 58.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)acetic acid
CID 23540581
tris(2-[2-(benzotriazol-2-yl)-4-bromophenoxy]-2-(3-chlorophenyl)acetic acid);methane
CID 162248960
(2S)-2-(2,4-dichlorophenoxy)-2-phenylacetic acid
CID 42233563
2-(2-bromo-4-chlorophenoxy)-2-phenylacetic acid
CID 22683110
2-(2,5-dichlorophenoxy)-2-phenylacetic acid
CID 22683206
(2R)-2-(2,5-dichlorophenoxy)-2-phenylacetic acid
CID 42177498
methyl 2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylacetate
CID 23540886
2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-chlorophenyl)acetonitrile
CID 23540584
2-(benzotriazol-2-yl)-4-methoxyphenol;2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate
CID 158128628
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
2-(benzotriazol-2-yl)-4-tert-butylphenol;2-[2-(benzotriazol-2-yl)-4-tert-butylphenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate
CID 159304856
2-[2-(1,7a-dihydrobenzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid
CID 143298384

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;(2S)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid?
The IUPAC name of (2R)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;(2S)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid (CID 159533564) is (2R)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;(2S)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;(2S)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid?
The canonical SMILES for (2R)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;(2S)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid is O=C(O)[C@@H](Oc1ccc(Cl)cc1-n1nc2ccccc2n1)c1ccccc1.O=C(O)[C@H](Oc1ccc(Cl)cc1-n1nc2ccccc2n1)c1ccccc1.
What is the InChIKey of (2R)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;(2S)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid?
The InChIKey is MDHPJKWUAOALIU-OYPHMNEHSA-N. The full InChI is InChI=1S/2C20H14ClN3O3/c2*21-14-10-11-18(27-19(20(25)26)13-6-2-1-3-7-13)17(12-14)24-22-15-8-4-5-9-16(15)23-24/h2*1-12,19H,(H,25,26)/t2*19-/m10/s1.
What are the key properties of (2R)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;(2S)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid?
(2R)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;(2S)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid has a molecular weight of 759.61 g/mol, XLogP of 8.56, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;(2S)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid is sourced from PubChem (CID 159533564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).