2-[4-(5-chlorobenzotriazol-2-yl)phenoxy]-2-methylpropanoic acid

C16H14ClN3O3 — CID 86101451

IUPAC2-[4-(5-chlorobenzotriazol-2-yl)phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(-n2nc3ccc(Cl)cc3n2)cc1)C(=O)O
InChIInChI=1S/C16H14ClN3O3/c1-16(2,15(21)22)23-12-6-4-11(5-7-12)20-18-13-8-3-10(17)9-14(13)19-20/h3-9H,1-2H3,(H,21,22)
InChIKeyYJVMPGXOTMYPNP-UHFFFAOYSA-N
MW331.76 g/mol
LogP3.32
Rot. Bonds4

About 2-[4-(5-chlorobenzotriazol-2-yl)phenoxy]-2-methylpropanoic acid

2-[4-(5-chlorobenzotriazol-2-yl)phenoxy]-2-methylpropanoic acid (PubChem CID 86101451) has the molecular formula C16H14ClN3O3 and a molecular weight of 331.76 g/mol. Its IUPAC name is 2-[4-(5-chlorobenzotriazol-2-yl)phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-(5-chlorobenzotriazol-2-yl)phenoxy]-2-methylpropanoic acid
PubChem CID86101451
Molecular FormulaC16H14ClN3O3
Molecular Weight331.76 g/mol
Exact Mass331.07
IUPAC Name2-[4-(5-chlorobenzotriazol-2-yl)phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(-n2nc3ccc(Cl)cc3n2)cc1)C(=O)O
InChIInChI=1S/C16H14ClN3O3/c1-16(2,15(21)22)23-12-6-4-11(5-7-12)20-18-13-8-3-10(17)9-14(13)19-20/h3-9H,1-2H3,(H,21,22)
InChIKeyYJVMPGXOTMYPNP-UHFFFAOYSA-N
XLogP3.32
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-(5-Chlorobenzotriazol-2-yl)phenoxy]-2,2-dimethyl-pentanoic acid
CID 127035749
3-[4-(5-Chlorobenzotriazol-2-yl)phenoxy]-2,2-dimethyl-propanoic acid
CID 127035012
2-[4-(Benzotriazol-2-yl)phenoxy]-2-methyl-propanoic acid
CID 11948654
2-[4-(6-Chloro-1-oxido-benzotriazol-1-ium-2-yl)phenoxy]acetic acid
CID 14360840
2-Methyl-2-[4-(5-methylbenzotriazol-2-yl)phenoxy]propanoic acid
CID 86101456
(2S)-2-[4-(benzotriazol-2-yl)phenoxy]propanoic acid
CID 127035549
2-[4-(5-Methoxybenzotriazol-2-yl)phenoxy]-2-methyl-propanoic acid
CID 127035747
(2R)-2-[4-(benzotriazol-2-yl)phenoxy]propanoic acid
CID 127036677
2-[4-(Benzotriazol-2-yl)phenoxy]propanoic acid
CID 129902166
2-[4-[3-[2-(Benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenoxy]acetic acid
CID 11590555
[4-(5-Chlorobenzotriazol-2-yl)-3-hydroxyphenyl] 2-methylprop-2-enoate
CID 20481880
[2-Acetyloxy-3-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]propyl] 2,2-dimethylbutanoate
CID 21131152

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chlorobenzotriazol-2-yl)phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-(5-chlorobenzotriazol-2-yl)phenoxy]-2-methylpropanoic acid (CID 86101451) is 2-[4-(5-chlorobenzotriazol-2-yl)phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-(5-chlorobenzotriazol-2-yl)phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-(5-chlorobenzotriazol-2-yl)phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(-n2nc3ccc(Cl)cc3n2)cc1)C(=O)O.
What is the InChIKey of 2-[4-(5-chlorobenzotriazol-2-yl)phenoxy]-2-methylpropanoic acid?
The InChIKey is YJVMPGXOTMYPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3/c1-16(2,15(21)22)23-12-6-4-11(5-7-12)20-18-13-8-3-10(17)9-14(13)19-20/h3-9H,1-2H3,(H,21,22).
What are the key properties of 2-[4-(5-chlorobenzotriazol-2-yl)phenoxy]-2-methylpropanoic acid?
2-[4-(5-chlorobenzotriazol-2-yl)phenoxy]-2-methylpropanoic acid has a molecular weight of 331.76 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chlorobenzotriazol-2-yl)phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 86101451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).