4-(2,4-dimethylphenoxy)butyl 2H-benzotriazole-5-carboxylate

C19H21N3O3 — CID 22948434

IUPAC4-(2,4-dimethylphenoxy)butyl 2H-benzotriazole-5-carboxylate
SMILESCc1ccc(OCCCCOC(=O)c2ccc3n[nH]nc3c2)c(C)c1
InChIInChI=1S/C19H21N3O3/c1-13-5-8-18(14(2)11-13)24-9-3-4-10-25-19(23)15-6-7-16-17(12-15)21-22-20-16/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,20,21,22)
InChIKeyGHFNZWTYFLZJFJ-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.59
Rot. Bonds7

About 4-(2,4-dimethylphenoxy)butyl 2H-benzotriazole-5-carboxylate

4-(2,4-dimethylphenoxy)butyl 2H-benzotriazole-5-carboxylate (PubChem CID 22948434) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-(2,4-dimethylphenoxy)butyl 2H-benzotriazole-5-carboxylate.

Molecular Properties

Compound Name4-(2,4-dimethylphenoxy)butyl 2H-benzotriazole-5-carboxylate
PubChem CID22948434
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name4-(2,4-dimethylphenoxy)butyl 2H-benzotriazole-5-carboxylate
SMILESCc1ccc(OCCCCOC(=O)c2ccc3n[nH]nc3c2)c(C)c1
InChIInChI=1S/C19H21N3O3/c1-13-5-8-18(14(2)11-13)24-9-3-4-10-25-19(23)15-6-7-16-17(12-15)21-22-20-16/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,20,21,22)
InChIKeyGHFNZWTYFLZJFJ-UHFFFAOYSA-N
XLogP3.59
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.59
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

4-Methoxyphenyl 2,1,3-benzothiadiazole-5-carboxylate
CID 753016
Benzo[1,2,5]thiadiazole-5-carboxylic acid 2-methoxy-phenyl ester
CID 753020
4-Tert-butylphenyl 2,1,3-benzothiadiazole-5-carboxylate
CID 2874732
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 23705811
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]-4-oxobut-2-enoate
CID 23705901
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxobut-2-enoate
CID 44294579
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxobut-2-enoate
CID 44294928
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 44295105
2H-1-Benzopyran-2-one, 7-(5-butoxy-6-methyl-2H-benzotriazol-2-yl)-3-phenyl-
CID 634637
Methyl 6-methoxy-1H-benzotriazole-5-carboxylate
CID 101015
Phenyl 2,1,3-benzothiadiazole-5-carboxylate
CID 798047
(4-Methoxyphenyl) 2,1,3-benzoxadiazole-5-carboxylate
CID 2823002

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenoxy)butyl 2H-benzotriazole-5-carboxylate?
The IUPAC name of 4-(2,4-dimethylphenoxy)butyl 2H-benzotriazole-5-carboxylate (CID 22948434) is 4-(2,4-dimethylphenoxy)butyl 2H-benzotriazole-5-carboxylate.
What is the SMILES notation for 4-(2,4-dimethylphenoxy)butyl 2H-benzotriazole-5-carboxylate?
The canonical SMILES for 4-(2,4-dimethylphenoxy)butyl 2H-benzotriazole-5-carboxylate is Cc1ccc(OCCCCOC(=O)c2ccc3n[nH]nc3c2)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylphenoxy)butyl 2H-benzotriazole-5-carboxylate?
The InChIKey is GHFNZWTYFLZJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-13-5-8-18(14(2)11-13)24-9-3-4-10-25-19(23)15-6-7-16-17(12-15)21-22-20-16/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,20,21,22).
What are the key properties of 4-(2,4-dimethylphenoxy)butyl 2H-benzotriazole-5-carboxylate?
4-(2,4-dimethylphenoxy)butyl 2H-benzotriazole-5-carboxylate has a molecular weight of 339.40 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenoxy)butyl 2H-benzotriazole-5-carboxylate is sourced from PubChem (CID 22948434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).