(2R)-2-[4-(benzotriazol-2-yl)phenoxy]propanoic acid

C15H13N3O3 — CID 127036677

IUPAC(2R)-2-[4-(benzotriazol-2-yl)phenoxy]propanoic acid
SMILESC[C@@H](Oc1ccc(-n2nc3ccccc3n2)cc1)C(=O)O
InChIInChI=1S/C15H13N3O3/c1-10(15(19)20)21-12-8-6-11(7-9-12)18-16-13-4-2-3-5-14(13)17-18/h2-10H,1H3,(H,19,20)/t10-/m1/s1
InChIKeyZCIIQNQXIGNPKO-SNVBAGLBSA-N
MW283.29 g/mol
LogP2.27
Rot. Bonds4

About (2R)-2-[4-(benzotriazol-2-yl)phenoxy]propanoic acid

(2R)-2-[4-(benzotriazol-2-yl)phenoxy]propanoic acid (PubChem CID 127036677) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is (2R)-2-[4-(benzotriazol-2-yl)phenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-(benzotriazol-2-yl)phenoxy]propanoic acid
PubChem CID127036677
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name(2R)-2-[4-(benzotriazol-2-yl)phenoxy]propanoic acid
SMILESC[C@@H](Oc1ccc(-n2nc3ccccc3n2)cc1)C(=O)O
InChIInChI=1S/C15H13N3O3/c1-10(15(19)20)21-12-8-6-11(7-9-12)18-16-13-4-2-3-5-14(13)17-18/h2-10H,1H3,(H,19,20)/t10-/m1/s1
InChIKeyZCIIQNQXIGNPKO-SNVBAGLBSA-N
XLogP2.27
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(Benzotriazol-2-yl)-2,6-dimethyl-phenoxy]-2-methyl-propanoic acid
CID 11948655
Ethyl (2,1,3-benzothiadiazol-5-yloxy)acetate
CID 617173
[2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenoxy]acetic acid
CID 675533
methyl [2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenoxy]acetate
CID 1506416
2-(4-Methoxyphenyl)benzotriazole
CID 658624
5-[4-(Benzotriazol-2-yl)phenoxy]-2,2-dimethyl-pentanoic acid
CID 86101399
2,2-Dimethyl-3-[4-(5-methylbenzotriazol-2-yl)phenoxy]propanoic acid
CID 127034829
5-[4-(5-Methoxybenzotriazol-2-yl)phenoxy]-2,2-dimethyl-pentanoic acid
CID 127035400
2-[4-(Benzotriazol-2-yl)phenoxy]-2-methyl-propanoic acid
CID 11948654
2-[4-(1-Oxidobenzotriazol-1-ium-2-yl)phenoxy]acetic acid
CID 14360839
2-[4-(6-Chloro-1-oxido-benzotriazol-1-ium-2-yl)phenoxy]acetic acid
CID 14360840
3-[4-(Benzotriazol-2-yl)phenoxy]-2,2-dimethyl-propanoic acid
CID 86101398

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(benzotriazol-2-yl)phenoxy]propanoic acid?
The IUPAC name of (2R)-2-[4-(benzotriazol-2-yl)phenoxy]propanoic acid (CID 127036677) is (2R)-2-[4-(benzotriazol-2-yl)phenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[4-(benzotriazol-2-yl)phenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[4-(benzotriazol-2-yl)phenoxy]propanoic acid is C[C@@H](Oc1ccc(-n2nc3ccccc3n2)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[4-(benzotriazol-2-yl)phenoxy]propanoic acid?
The InChIKey is ZCIIQNQXIGNPKO-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H13N3O3/c1-10(15(19)20)21-12-8-6-11(7-9-12)18-16-13-4-2-3-5-14(13)17-18/h2-10H,1H3,(H,19,20)/t10-/m1/s1.
What are the key properties of (2R)-2-[4-(benzotriazol-2-yl)phenoxy]propanoic acid?
(2R)-2-[4-(benzotriazol-2-yl)phenoxy]propanoic acid has a molecular weight of 283.29 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(benzotriazol-2-yl)phenoxy]propanoic acid is sourced from PubChem (CID 127036677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).