2,2-dimethyl-5-[4-(5-methylbenzotriazol-2-yl)phenoxy]pentanoic acid

C20H23N3O3 — CID 122387434

IUPAC2,2-dimethyl-5-[4-(5-methylbenzotriazol-2-yl)phenoxy]pentanoic acid
SMILESCc1ccc2nn(-c3ccc(OCCCC(C)(C)C(=O)O)cc3)nc2c1
InChIInChI=1S/C20H23N3O3/c1-14-5-10-17-18(13-14)22-23(21-17)15-6-8-16(9-7-15)26-12-4-11-20(2,3)19(24)25/h5-10,13H,4,11-12H2,1-3H3,(H,24,25)
InChIKeyFILQLEUGSSDIFU-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.00
Rot. Bonds7

About 2,2-dimethyl-5-[4-(5-methylbenzotriazol-2-yl)phenoxy]pentanoic acid

2,2-dimethyl-5-[4-(5-methylbenzotriazol-2-yl)phenoxy]pentanoic acid (PubChem CID 122387434) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2,2-dimethyl-5-[4-(5-methylbenzotriazol-2-yl)phenoxy]pentanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-5-[4-(5-methylbenzotriazol-2-yl)phenoxy]pentanoic acid
PubChem CID122387434
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name2,2-dimethyl-5-[4-(5-methylbenzotriazol-2-yl)phenoxy]pentanoic acid
SMILESCc1ccc2nn(-c3ccc(OCCCC(C)(C)C(=O)O)cc3)nc2c1
InChIInChI=1S/C20H23N3O3/c1-14-5-10-17-18(13-14)22-23(21-17)15-6-8-16(9-7-15)26-12-4-11-20(2,3)19(24)25/h5-10,13H,4,11-12H2,1-3H3,(H,24,25)
InChIKeyFILQLEUGSSDIFU-UHFFFAOYSA-N
XLogP4.00
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(Benzotriazol-2-yl)-2,6-dimethyl-phenoxy]-2-methyl-propanoic acid
CID 11948655
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
5-[4-(5-Methoxybenzotriazol-2-yl)phenoxy]-2,2-dimethyl-pentanoic acid
CID 127035400
3-[4-(Benzotriazol-2-yl)phenoxy]-2,2-dimethyl-propanoic acid
CID 86101398
2-Methyl-2-[4-(5-methylbenzotriazol-2-yl)phenoxy]propanoic acid
CID 86101456
3-[4-(5-Methoxybenzotriazol-2-yl)phenoxy]-2,2-dimethyl-propanoic acid
CID 127035748
2(3-Ethyl-4-acetoxyphenyl)2h benzotriazole
CID 102011487
2-(2'-Propionyloxy-5'-methylphenyl) benzotriazole
CID 13463749
[2-Hydroxy-4,4-dimethyl-1-[4-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]pentyl] prop-2-enoate
CID 141450540
[2-Hydroxy-4,4-dimethyl-1-[4-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]pentyl] 2-methylprop-2-enoate
CID 141538451

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[4-(5-methylbenzotriazol-2-yl)phenoxy]pentanoic acid?
The IUPAC name of 2,2-dimethyl-5-[4-(5-methylbenzotriazol-2-yl)phenoxy]pentanoic acid (CID 122387434) is 2,2-dimethyl-5-[4-(5-methylbenzotriazol-2-yl)phenoxy]pentanoic acid.
What is the SMILES notation for 2,2-dimethyl-5-[4-(5-methylbenzotriazol-2-yl)phenoxy]pentanoic acid?
The canonical SMILES for 2,2-dimethyl-5-[4-(5-methylbenzotriazol-2-yl)phenoxy]pentanoic acid is Cc1ccc2nn(-c3ccc(OCCCC(C)(C)C(=O)O)cc3)nc2c1.
What is the InChIKey of 2,2-dimethyl-5-[4-(5-methylbenzotriazol-2-yl)phenoxy]pentanoic acid?
The InChIKey is FILQLEUGSSDIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-14-5-10-17-18(13-14)22-23(21-17)15-6-8-16(9-7-15)26-12-4-11-20(2,3)19(24)25/h5-10,13H,4,11-12H2,1-3H3,(H,24,25).
What are the key properties of 2,2-dimethyl-5-[4-(5-methylbenzotriazol-2-yl)phenoxy]pentanoic acid?
2,2-dimethyl-5-[4-(5-methylbenzotriazol-2-yl)phenoxy]pentanoic acid has a molecular weight of 353.42 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[4-(5-methylbenzotriazol-2-yl)phenoxy]pentanoic acid is sourced from PubChem (CID 122387434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).