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

C20H23N3O4 — CID 127035400

IUPAC5-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2,2-dimethylpentanoic acid
SMILESCOc1ccc2nn(-c3ccc(OCCCC(C)(C)C(=O)O)cc3)nc2c1
InChIInChI=1S/C20H23N3O4/c1-20(2,19(24)25)11-4-12-27-15-7-5-14(6-8-15)23-21-17-10-9-16(26-3)13-18(17)22-23/h5-10,13H,4,11-12H2,1-3H3,(H,24,25)
InChIKeyULTPRKNPCZFLFH-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.70
Rot. Bonds8

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

5-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2,2-dimethylpentanoic acid (PubChem CID 127035400) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 5-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name5-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2,2-dimethylpentanoic acid
PubChem CID127035400
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name5-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2,2-dimethylpentanoic acid
SMILESCOc1ccc2nn(-c3ccc(OCCCC(C)(C)C(=O)O)cc3)nc2c1
InChIInChI=1S/C20H23N3O4/c1-20(2,19(24)25)11-4-12-27-15-7-5-14(6-8-15)23-21-17-10-9-16(26-3)13-18(17)22-23/h5-10,13H,4,11-12H2,1-3H3,(H,24,25)
InChIKeyULTPRKNPCZFLFH-UHFFFAOYSA-N
XLogP3.70
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,2-Dimethyl-5-[4-(5-methylbenzotriazol-2-yl)phenoxy]pentanoic acid
CID 122387434
5-[4-(5-Chlorobenzotriazol-2-yl)phenoxy]-2,2-dimethyl-pentanoic acid
CID 127035749
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
2-[4-(Benzotriazol-2-yl)phenoxy]-2-methyl-propanoic acid
CID 11948654
3-[4-(Benzotriazol-2-yl)phenoxy]-2,2-dimethyl-propanoic acid
CID 86101398
(2S)-2-[4-(benzotriazol-2-yl)phenoxy]propanoic acid
CID 127035549
2-[4-(5-Methoxybenzotriazol-2-yl)phenoxy]-2-methyl-propanoic acid
CID 127035747
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
2-(4-Methoxyphenyl)benzotriazol-5-ol
CID 135452697
2-[4-(Benzotriazol-2-yl)phenoxy]propanoic acid
CID 129902166

Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2,2-dimethylpentanoic acid?
The IUPAC name of 5-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2,2-dimethylpentanoic acid (CID 127035400) is 5-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2,2-dimethylpentanoic acid.
What is the SMILES notation for 5-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2,2-dimethylpentanoic acid?
The canonical SMILES for 5-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2,2-dimethylpentanoic acid is COc1ccc2nn(-c3ccc(OCCCC(C)(C)C(=O)O)cc3)nc2c1.
What is the InChIKey of 5-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2,2-dimethylpentanoic acid?
The InChIKey is ULTPRKNPCZFLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-20(2,19(24)25)11-4-12-27-15-7-5-14(6-8-15)23-21-17-10-9-16(26-3)13-18(17)22-23/h5-10,13H,4,11-12H2,1-3H3,(H,24,25).
What are the key properties of 5-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2,2-dimethylpentanoic acid?
5-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2,2-dimethylpentanoic acid has a molecular weight of 369.42 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 127035400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).