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

C22H25N3O2 — CID 71461789

IUPAC1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid
SMILESCc1cc2c(cc1-n1nnc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
InChIInChI=1S/C22H25N3O2/c1-13-10-15-16(22(4,5)9-8-21(15,2)3)12-19(13)25-18-7-6-14(20(26)27)11-17(18)23-24-25/h6-7,10-12H,8-9H2,1-5H3,(H,26,27)
InChIKeyQSRQAKVNYDAVIT-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.78
Rot. Bonds2

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

1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid (PubChem CID 71461789) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid
PubChem CID71461789
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid
SMILESCc1cc2c(cc1-n1nnc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
InChIInChI=1S/C22H25N3O2/c1-13-10-15-16(22(4,5)9-8-21(15,2)3)12-19(13)25-18-7-6-14(20(26)27)11-17(18)23-24-25/h6-7,10-12H,8-9H2,1-5H3,(H,26,27)
InChIKeyQSRQAKVNYDAVIT-UHFFFAOYSA-N
XLogP4.78
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-5-(2'-methyl-[1,1'-biphenyl]-4-yl)-1H-benzo[d][1,2,3]triazole-7-carboxylic acid
CID 77461001
1-tert-Butyl-1,2,3-benzotriazole-5-carboxylic acid
CID 10398515
2-Methyl-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzimidazole-5-carboxylic acid
CID 46835962
1-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)indole-5-carboxylic acid
CID 71584530
1-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)benzimidazole-5-carboxylic acid
CID 71584534
2-Amino-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzimidazole-5-carboxylic acid
CID 71584654
1-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
CID 71584655
2,3-Bis(4-methylphenyl)-6-quinoxalinecarboxylic acid
CID 1381187
1-Benzhydrylbenzotriazole-5-carboxylic acid
CID 10449244
1-Benzyl-1,2,3-benzotriazole-5-carboxylic acid
CID 11608532
1-methyl-5-(2,3,5,6-tetrafluoro-[1,1''-biphenyl]-4-yl)-1H-benzo[d][1,2,3]triazole-7-carboxylic acid
CID 85468971
1-phenyl-1H-benzotriazole-5-carboxylic acid
CID 1217578

Frequently Asked Questions

What is the IUPAC name of 1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid?
The IUPAC name of 1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid (CID 71461789) is 1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid.
What is the SMILES notation for 1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid?
The canonical SMILES for 1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid is Cc1cc2c(cc1-n1nnc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C.
What is the InChIKey of 1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid?
The InChIKey is QSRQAKVNYDAVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-13-10-15-16(22(4,5)9-8-21(15,2)3)12-19(13)25-18-7-6-14(20(26)27)11-17(18)23-24-25/h6-7,10-12H,8-9H2,1-5H3,(H,26,27).
What are the key properties of 1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid?
1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid has a molecular weight of 363.46 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid is sourced from PubChem (CID 71461789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).