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

C17H17N3O4 — CID 127035747

IUPAC2-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2-methylpropanoic acid
SMILESCOc1ccc2nn(-c3ccc(OC(C)(C)C(=O)O)cc3)nc2c1
InChIInChI=1S/C17H17N3O4/c1-17(2,16(21)22)24-12-6-4-11(5-7-12)20-18-14-9-8-13(23-3)10-15(14)19-20/h4-10H,1-3H3,(H,21,22)
InChIKeyQJUFXKBUPQBXIG-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.67
Rot. Bonds5

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

2-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2-methylpropanoic acid (PubChem CID 127035747) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2-methylpropanoic acid
PubChem CID127035747
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name2-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2-methylpropanoic acid
SMILESCOc1ccc2nn(-c3ccc(OC(C)(C)C(=O)O)cc3)nc2c1
InChIInChI=1S/C17H17N3O4/c1-17(2,16(21)22)24-12-6-4-11(5-7-12)20-18-14-9-8-13(23-3)10-15(14)19-20/h4-10H,1-3H3,(H,21,22)
InChIKeyQJUFXKBUPQBXIG-UHFFFAOYSA-N
XLogP2.67
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
5-[4-(Benzotriazol-2-yl)phenoxy]-2,2-dimethyl-pentanoic acid
CID 86101399
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
3-[4-(Benzotriazol-2-yl)phenoxy]-2,2-dimethyl-propanoic acid
CID 86101398
2-[4-(5-Chlorobenzotriazol-2-yl)phenoxy]-2-methyl-propanoic acid
CID 86101451
2-Methyl-2-[4-(5-methylbenzotriazol-2-yl)phenoxy]propanoic acid
CID 86101456
(2S)-2-[4-(benzotriazol-2-yl)phenoxy]propanoic acid
CID 127035549
3-[4-(5-Methoxybenzotriazol-2-yl)phenoxy]-2,2-dimethyl-propanoic acid
CID 127035748
(2R)-2-[4-(benzotriazol-2-yl)phenoxy]propanoic acid
CID 127036677

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2-methylpropanoic acid (CID 127035747) is 2-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2-methylpropanoic acid is COc1ccc2nn(-c3ccc(OC(C)(C)C(=O)O)cc3)nc2c1.
What is the InChIKey of 2-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2-methylpropanoic acid?
The InChIKey is QJUFXKBUPQBXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-17(2,16(21)22)24-12-6-4-11(5-7-12)20-18-14-9-8-13(23-3)10-15(14)19-20/h4-10H,1-3H3,(H,21,22).
What are the key properties of 2-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2-methylpropanoic acid?
2-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2-methylpropanoic acid has a molecular weight of 327.34 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 127035747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).