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

C27H35N3O3 — CID 166629298

IUPAC1-(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid
SMILESCCCCCCOc1cc2c(cc1-n1nnc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
InChIInChI=1S/C27H35N3O3/c1-6-7-8-9-14-33-24-17-20-19(26(2,3)12-13-27(20,4)5)16-23(24)30-22-11-10-18(25(31)32)15-21(22)28-29-30/h10-11,15-17H,6-9,12-14H2,1-5H3,(H,31,32)
InChIKeyQIOKSPZUTVTTSH-UHFFFAOYSA-N
MW449.60 g/mol
LogP6.43
Rot. Bonds8

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

1-(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid (PubChem CID 166629298) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 1-(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid
PubChem CID166629298
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name1-(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid
SMILESCCCCCCOc1cc2c(cc1-n1nnc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
InChIInChI=1S/C27H35N3O3/c1-6-7-8-9-14-33-24-17-20-19(26(2,3)12-13-27(20,4)5)16-23(24)30-22-11-10-18(25(31)32)15-21(22)28-29-30/h10-11,15-17H,6-9,12-14H2,1-5H3,(H,31,32)
InChIKeyQIOKSPZUTVTTSH-UHFFFAOYSA-N
XLogP6.43
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 56.43
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

1-[3-(2-Ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
CID 155294513
RXR antagonist 1
CID 163322233
RXR antagonist 2
CID 163409021
1-(5,5,8,8-Tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid
CID 166632940
1-(4-{[4-(trifluoromethoxy)benzyl]oxy}phenyl)-1H-benzotriazole-5-carboxylic acid
CID 58985895
Methyl 1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxylate
CID 146659112
1,6-Bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxamide
CID 146659127
1,6-Bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxylic acid
CID 146659135
methyl 2-(4H-triazolo[5,1-c][1,4]benzoxazin-3-yl)benzoate
CID 102508164
4-(1h-Benzotriazol-1-yl)-5-[(4-carboxyphenyl)oxy]phthalonitrile
CID 134159678
1-(4-Fluoro-2-methoxyphenyl)benzotriazole-5-carboxylic acid
CID 61515714
1-[3-(1,2,3,4,4a,5,6,7,8,8a-Decahydronaphthalen-1-yloxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
CID 75593404

Frequently Asked Questions

What is the IUPAC name of 1-(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid?
The IUPAC name of 1-(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid (CID 166629298) is 1-(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid.
What is the SMILES notation for 1-(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid?
The canonical SMILES for 1-(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid is CCCCCCOc1cc2c(cc1-n1nnc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C.
What is the InChIKey of 1-(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid?
The InChIKey is QIOKSPZUTVTTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-6-7-8-9-14-33-24-17-20-19(26(2,3)12-13-27(20,4)5)16-23(24)30-22-11-10-18(25(31)32)15-21(22)28-29-30/h10-11,15-17H,6-9,12-14H2,1-5H3,(H,31,32).
What are the key properties of 1-(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid?
1-(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid has a molecular weight of 449.60 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid is sourced from PubChem (CID 166629298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).