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

C29H35F3N2O3 — CID 163409021

IUPAC1-(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
SMILESCCCCCCOc1cc2c(cc1-n1c(C(F)(F)F)nc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
InChIInChI=1S/C29H35F3N2O3/c1-6-7-8-9-14-37-24-17-20-19(27(2,3)12-13-28(20,4)5)16-23(24)34-22-11-10-18(25(35)36)15-21(22)33-26(34)29(30,31)32/h10-11,15-17H,6-9,12-14H2,1-5H3,(H,35,36)
InChIKeyNELPEUCFJDAMAF-UHFFFAOYSA-N
MW516.60 g/mol
LogP8.05
Rot. Bonds8

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

1-(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid (PubChem CID 163409021) has the molecular formula C29H35F3N2O3 and a molecular weight of 516.60 g/mol. Its IUPAC name is 1-(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
PubChem CID163409021
Molecular FormulaC29H35F3N2O3
Molecular Weight516.60 g/mol
Exact Mass516.26
IUPAC Name1-(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
SMILESCCCCCCOc1cc2c(cc1-n1c(C(F)(F)F)nc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
InChIInChI=1S/C29H35F3N2O3/c1-6-7-8-9-14-37-24-17-20-19(27(2,3)12-13-28(20,4)5)16-23(24)34-22-11-10-18(25(35)36)15-21(22)33-26(34)29(30,31)32/h10-11,15-17H,6-9,12-14H2,1-5H3,(H,35,36)
InChIKeyNELPEUCFJDAMAF-UHFFFAOYSA-N
XLogP8.05
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 1-(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid (CID 163409021) is 1-(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid is CCCCCCOc1cc2c(cc1-n1c(C(F)(F)F)nc3cc(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)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid?
The InChIKey is NELPEUCFJDAMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N2O3/c1-6-7-8-9-14-37-24-17-20-19(27(2,3)12-13-28(20,4)5)16-23(24)34-22-11-10-18(25(35)36)15-21(22)33-26(34)29(30,31)32/h10-11,15-17H,6-9,12-14H2,1-5H3,(H,35,36).
What are the key properties of 1-(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid?
1-(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid has a molecular weight of 516.60 g/mol, XLogP of 8.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 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)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 163409021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).