4-(5-butoxy-6-methylbenzotriazol-2-yl)-2-hydroxybenzaldehyde

C18H19N3O3 — CID 88720809

IUPAC4-(5-butoxy-6-methylbenzotriazol-2-yl)-2-hydroxybenzaldehyde
SMILESCCCCOc1cc2nn(-c3ccc(C=O)c(O)c3)nc2cc1C
InChIInChI=1S/C18H19N3O3/c1-3-4-7-24-18-10-16-15(8-12(18)2)19-21(20-16)14-6-5-13(11-22)17(23)9-14/h5-6,8-11,23H,3-4,7H2,1-2H3
InChIKeySWOCQUOLFQKSII-UHFFFAOYSA-N
MW325.37 g/mol
LogP3.43
Rot. Bonds6

About 4-(5-butoxy-6-methylbenzotriazol-2-yl)-2-hydroxybenzaldehyde

4-(5-butoxy-6-methylbenzotriazol-2-yl)-2-hydroxybenzaldehyde (PubChem CID 88720809) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 4-(5-butoxy-6-methylbenzotriazol-2-yl)-2-hydroxybenzaldehyde.

Molecular Properties

Compound Name4-(5-butoxy-6-methylbenzotriazol-2-yl)-2-hydroxybenzaldehyde
PubChem CID88720809
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name4-(5-butoxy-6-methylbenzotriazol-2-yl)-2-hydroxybenzaldehyde
SMILESCCCCOc1cc2nn(-c3ccc(C=O)c(O)c3)nc2cc1C
InChIInChI=1S/C18H19N3O3/c1-3-4-7-24-18-10-16-15(8-12(18)2)19-21(20-16)14-6-5-13(11-22)17(23)9-14/h5-6,8-11,23H,3-4,7H2,1-2H3
InChIKeySWOCQUOLFQKSII-UHFFFAOYSA-N
XLogP3.43
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
6-Methoxy-1H-benzotriazole-5-carboxylic acid
CID 101018
6-Methoxy-1H-benzo[d][1,2,3]triazole-5-carboxylic acid
CID 135741234
6-(2,2-difluoroethoxy)-2H-benzotriazole-5-carboxylic acid
CID 174207229
methyl 6-(2,2-difluoroethoxy)-2H-benzotriazole-5-carboxylate
CID 174208336
2-[2-[4-(5-Methoxy-6-methylbenzotriazol-2-yl)phenyl]ethenyl]-5-phenyl-1,3,4-oxadiazole
CID 170847900
Ethyl 4-(5-butoxy-6-methylbenzotriazol-2-yl)benzoate
CID 13598488
4-[4-Methyl-5-phenyl-1,2,3-triazol-2-yl]-salicylaldehyde
CID 12412923
4-Benzo[e]benzotriazol-2-yl-2-hydroxybenzaldehyde
CID 12412924
Ethyl 5-(benzotriazol-2-yl)-2-hydroxybenzoate
CID 14243363
Butyl 2-(2-hydroxy-3-methylphenyl)benzotriazole-5-carboxylate
CID 18466255

Frequently Asked Questions

What is the IUPAC name of 4-(5-butoxy-6-methylbenzotriazol-2-yl)-2-hydroxybenzaldehyde?
The IUPAC name of 4-(5-butoxy-6-methylbenzotriazol-2-yl)-2-hydroxybenzaldehyde (CID 88720809) is 4-(5-butoxy-6-methylbenzotriazol-2-yl)-2-hydroxybenzaldehyde.
What is the SMILES notation for 4-(5-butoxy-6-methylbenzotriazol-2-yl)-2-hydroxybenzaldehyde?
The canonical SMILES for 4-(5-butoxy-6-methylbenzotriazol-2-yl)-2-hydroxybenzaldehyde is CCCCOc1cc2nn(-c3ccc(C=O)c(O)c3)nc2cc1C.
What is the InChIKey of 4-(5-butoxy-6-methylbenzotriazol-2-yl)-2-hydroxybenzaldehyde?
The InChIKey is SWOCQUOLFQKSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-3-4-7-24-18-10-16-15(8-12(18)2)19-21(20-16)14-6-5-13(11-22)17(23)9-14/h5-6,8-11,23H,3-4,7H2,1-2H3.
What are the key properties of 4-(5-butoxy-6-methylbenzotriazol-2-yl)-2-hydroxybenzaldehyde?
4-(5-butoxy-6-methylbenzotriazol-2-yl)-2-hydroxybenzaldehyde has a molecular weight of 325.37 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-butoxy-6-methylbenzotriazol-2-yl)-2-hydroxybenzaldehyde is sourced from PubChem (CID 88720809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).