4-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]butyl 2H-benzotriazole-5-carboxylate

C23H29N3O3 — CID 23535285

IUPAC4-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]butyl 2H-benzotriazole-5-carboxylate
SMILESCCC(C)(C)c1ccc(OCCCCOC(=O)c2ccc3n[nH]nc3c2)c(C)c1
InChIInChI=1S/C23H29N3O3/c1-5-23(3,4)18-9-11-21(16(2)14-18)28-12-6-7-13-29-22(27)17-8-10-19-20(15-17)25-26-24-19/h8-11,14-15H,5-7,12-13H2,1-4H3,(H,24,25,26)
InChIKeyZIDRUAAUTZKVPQ-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.97
Rot. Bonds9

About 4-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]butyl 2H-benzotriazole-5-carboxylate

4-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]butyl 2H-benzotriazole-5-carboxylate (PubChem CID 23535285) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 4-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]butyl 2H-benzotriazole-5-carboxylate.

Molecular Properties

Compound Name4-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]butyl 2H-benzotriazole-5-carboxylate
PubChem CID23535285
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name4-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]butyl 2H-benzotriazole-5-carboxylate
SMILESCCC(C)(C)c1ccc(OCCCCOC(=O)c2ccc3n[nH]nc3c2)c(C)c1
InChIInChI=1S/C23H29N3O3/c1-5-23(3,4)18-9-11-21(16(2)14-18)28-12-6-7-13-29-22(27)17-8-10-19-20(15-17)25-26-24-19/h8-11,14-15H,5-7,12-13H2,1-4H3,(H,24,25,26)
InChIKeyZIDRUAAUTZKVPQ-UHFFFAOYSA-N
XLogP4.97
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.97
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
4-Tert-butylphenyl 2,1,3-benzothiadiazole-5-carboxylate
CID 2874732
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)-3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 44295105
Phenyl 2,1,3-benzothiadiazole-5-carboxylate
CID 798047
Benzotriazol-1-yl 4-[4-(4-pentoxyphenyl)phenyl]benzoate
CID 11167476
1-chloro-4-ethyl-2-propylbenzene;phenyl 2H-benzotriazole-5-carboxylate
CID 53788186
Benzotriazolyl coumarin
CID 88365553
Ethyl 4-(3-fluoro-4-methoxyphenyl)-2-(4-methyl-2,1,3-benzothiadiazol-6-yl)-4-oxobutanoate
CID 21253407
Ethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate
CID 21253410
Ethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-4-oxobutanoate
CID 57067300

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]butyl 2H-benzotriazole-5-carboxylate?
The IUPAC name of 4-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]butyl 2H-benzotriazole-5-carboxylate (CID 23535285) is 4-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]butyl 2H-benzotriazole-5-carboxylate.
What is the SMILES notation for 4-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]butyl 2H-benzotriazole-5-carboxylate?
The canonical SMILES for 4-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]butyl 2H-benzotriazole-5-carboxylate is CCC(C)(C)c1ccc(OCCCCOC(=O)c2ccc3n[nH]nc3c2)c(C)c1.
What is the InChIKey of 4-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]butyl 2H-benzotriazole-5-carboxylate?
The InChIKey is ZIDRUAAUTZKVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-5-23(3,4)18-9-11-21(16(2)14-18)28-12-6-7-13-29-22(27)17-8-10-19-20(15-17)25-26-24-19/h8-11,14-15H,5-7,12-13H2,1-4H3,(H,24,25,26).
What are the key properties of 4-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]butyl 2H-benzotriazole-5-carboxylate?
4-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]butyl 2H-benzotriazole-5-carboxylate has a molecular weight of 395.50 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]butyl 2H-benzotriazole-5-carboxylate is sourced from PubChem (CID 23535285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).