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

C19H20ClN3O3 — CID 127035749

IUPAC5-[4-(5-chlorobenzotriazol-2-yl)phenoxy]-2,2-dimethylpentanoic acid
SMILESCC(C)(CCCOc1ccc(-n2nc3ccc(Cl)cc3n2)cc1)C(=O)O
InChIInChI=1S/C19H20ClN3O3/c1-19(2,18(24)25)10-3-11-26-15-7-5-14(6-8-15)23-21-16-9-4-13(20)12-17(16)22-23/h4-9,12H,3,10-11H2,1-2H3,(H,24,25)
InChIKeyMUQHPKDBUUTSLZ-UHFFFAOYSA-N
MW373.84 g/mol
LogP4.34
Rot. Bonds7

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

5-[4-(5-chlorobenzotriazol-2-yl)phenoxy]-2,2-dimethylpentanoic acid (PubChem CID 127035749) has the molecular formula C19H20ClN3O3 and a molecular weight of 373.84 g/mol. Its IUPAC name is 5-[4-(5-chlorobenzotriazol-2-yl)phenoxy]-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name5-[4-(5-chlorobenzotriazol-2-yl)phenoxy]-2,2-dimethylpentanoic acid
PubChem CID127035749
Molecular FormulaC19H20ClN3O3
Molecular Weight373.84 g/mol
Exact Mass373.12
IUPAC Name5-[4-(5-chlorobenzotriazol-2-yl)phenoxy]-2,2-dimethylpentanoic acid
SMILESCC(C)(CCCOc1ccc(-n2nc3ccc(Cl)cc3n2)cc1)C(=O)O
InChIInChI=1S/C19H20ClN3O3/c1-19(2,18(24)25)10-3-11-26-15-7-5-14(6-8-15)23-21-16-9-4-13(20)12-17(16)22-23/h4-9,12H,3,10-11H2,1-2H3,(H,24,25)
InChIKeyMUQHPKDBUUTSLZ-UHFFFAOYSA-N
XLogP4.34
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 54.34
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

2,2-Dimethyl-5-[4-(5-methylbenzotriazol-2-yl)phenoxy]pentanoic acid
CID 122387434
5-[4-(Benzotriazol-2-yl)phenoxy]-2,2-dimethyl-pentanoic acid
CID 86101399
3-[4-(5-Chlorobenzotriazol-2-yl)phenoxy]-2,2-dimethyl-propanoic acid
CID 127035012
5-[4-(5-Methoxybenzotriazol-2-yl)phenoxy]-2,2-dimethyl-pentanoic acid
CID 127035400
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
2-[4-(5-Chlorobenzotriazol-2-yl)phenoxy]-2-methyl-propanoic acid
CID 86101451
[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
[3-[4-(5-Chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 22964451
[3-[4-(5-Chlorobenzotriazol-2-yl)-3,5-dihydroxyphenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 23404986
2-[4-(5-Chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 2-ethylhexanoate
CID 23547562

Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-chlorobenzotriazol-2-yl)phenoxy]-2,2-dimethylpentanoic acid?
The IUPAC name of 5-[4-(5-chlorobenzotriazol-2-yl)phenoxy]-2,2-dimethylpentanoic acid (CID 127035749) is 5-[4-(5-chlorobenzotriazol-2-yl)phenoxy]-2,2-dimethylpentanoic acid.
What is the SMILES notation for 5-[4-(5-chlorobenzotriazol-2-yl)phenoxy]-2,2-dimethylpentanoic acid?
The canonical SMILES for 5-[4-(5-chlorobenzotriazol-2-yl)phenoxy]-2,2-dimethylpentanoic acid is CC(C)(CCCOc1ccc(-n2nc3ccc(Cl)cc3n2)cc1)C(=O)O.
What is the InChIKey of 5-[4-(5-chlorobenzotriazol-2-yl)phenoxy]-2,2-dimethylpentanoic acid?
The InChIKey is MUQHPKDBUUTSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3/c1-19(2,18(24)25)10-3-11-26-15-7-5-14(6-8-15)23-21-16-9-4-13(20)12-17(16)22-23/h4-9,12H,3,10-11H2,1-2H3,(H,24,25).
What are the key properties of 5-[4-(5-chlorobenzotriazol-2-yl)phenoxy]-2,2-dimethylpentanoic acid?
5-[4-(5-chlorobenzotriazol-2-yl)phenoxy]-2,2-dimethylpentanoic acid has a molecular weight of 373.84 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5-chlorobenzotriazol-2-yl)phenoxy]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 127035749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).