1-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid

C26H33N3O3 — CID 166632940

IUPAC1-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid
SMILESCCCCCOc1cc2c(cc1-n1nnc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H33N3O3/c1-6-7-8-13-32-23-16-19-18(25(2,3)11-12-26(19,4)5)15-22(23)29-21-10-9-17(24(30)31)14-20(21)27-28-29/h9-10,14-16H,6-8,11-13H2,1-5H3,(H,30,31)
InChIKeyAQLTXYIYODZMDS-UHFFFAOYSA-N
MW435.57 g/mol
LogP6.04
Rot. Bonds7

About 1-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid

1-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid (PubChem CID 166632940) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 1-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid
PubChem CID166632940
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name1-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid
SMILESCCCCCOc1cc2c(cc1-n1nnc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H33N3O3/c1-6-7-8-13-32-23-16-19-18(25(2,3)11-12-26(19,4)5)15-22(23)29-21-10-9-17(24(30)31)14-20(21)27-28-29/h9-10,14-16H,6-8,11-13H2,1-5H3,(H,30,31)
InChIKeyAQLTXYIYODZMDS-UHFFFAOYSA-N
XLogP6.04
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 56.04
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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Frequently Asked Questions

What is the IUPAC name of 1-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid?
The IUPAC name of 1-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid (CID 166632940) is 1-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid.
What is the SMILES notation for 1-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid?
The canonical SMILES for 1-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid is CCCCCOc1cc2c(cc1-n1nnc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C.
What is the InChIKey of 1-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid?
The InChIKey is AQLTXYIYODZMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-6-7-8-13-32-23-16-19-18(25(2,3)11-12-26(19,4)5)15-22(23)29-21-10-9-17(24(30)31)14-20(21)27-28-29/h9-10,14-16H,6-8,11-13H2,1-5H3,(H,30,31).
What are the key properties of 1-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid?
1-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid has a molecular weight of 435.57 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid is sourced from PubChem (CID 166632940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).