4-tert-butyl-2-naphthalen-1-ylbenzoic acid

C21H20O2 — CID 22306797

IUPAC4-tert-butyl-2-naphthalen-1-ylbenzoic acid
SMILESCC(C)(C)c1ccc(C(=O)O)c(-c2cccc3ccccc23)c1
InChIInChI=1S/C21H20O2/c1-21(2,3)15-11-12-18(20(22)23)19(13-15)17-10-6-8-14-7-4-5-9-16(14)17/h4-13H,1-3H3,(H,22,23)
InChIKeyMMZVWMKHGORGCE-UHFFFAOYSA-N
MW304.39 g/mol
LogP5.50
Rot. Bonds2

About 4-tert-butyl-2-naphthalen-1-ylbenzoic acid

4-tert-butyl-2-naphthalen-1-ylbenzoic acid (PubChem CID 22306797) has the molecular formula C21H20O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 4-tert-butyl-2-naphthalen-1-ylbenzoic acid.

Molecular Properties

Compound Name4-tert-butyl-2-naphthalen-1-ylbenzoic acid
PubChem CID22306797
Molecular FormulaC21H20O2
Molecular Weight304.39 g/mol
Exact Mass304.15
IUPAC Name4-tert-butyl-2-naphthalen-1-ylbenzoic acid
SMILESCC(C)(C)c1ccc(C(=O)O)c(-c2cccc3ccccc23)c1
InChIInChI=1S/C21H20O2/c1-21(2,3)15-11-12-18(20(22)23)19(13-15)17-10-6-8-14-7-4-5-9-16(14)17/h4-13H,1-3H3,(H,22,23)
InChIKeyMMZVWMKHGORGCE-UHFFFAOYSA-N
XLogP5.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.39
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-tert-butyl-2-(2-methylphenyl)benzoic acid
CID 20627859
7-tert-butylnaphthalene-1-carboxylic acid
CID 130352675
4-[1-(4-hydroxy-3-naphthalen-1-ylphenyl)-1-phenylethyl]-2-naphthalen-1-ylphenol
CID 139838348
2-methylbenzene-1,3-dicarboxylic acid;1-(2-methylphenyl)naphthalene
CID 174256313
3-(2,4-ditert-butylphenyl)-2-phenoxybenzoic acid
CID 91143046
benzene-1,3,5-tricarboxylic acid;naphthalene-1-carboxylic acid
CID 70544806
2-benzoyl-4-tert-butylbenzoic acid
CID 3106283
3-hydroxy-4-naphthalen-1-ylnaphthalene-2-carboxylic acid
CID 178068775
2-(2-fluorophenyl)-4-(trifluoromethyl)benzoic acid
CID 172648591
2,6-ditert-butyl-9-(4-naphthalen-1-ylphenyl)-10-phenylanthracene
CID 140869806
4-naphthalen-1-ylbenzoic acid
CID 2760151
tris(naphthalene-1-carboxylic acid);phosphane
CID 172834804

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-naphthalen-1-ylbenzoic acid?
The IUPAC name of 4-tert-butyl-2-naphthalen-1-ylbenzoic acid (CID 22306797) is 4-tert-butyl-2-naphthalen-1-ylbenzoic acid.
What is the SMILES notation for 4-tert-butyl-2-naphthalen-1-ylbenzoic acid?
The canonical SMILES for 4-tert-butyl-2-naphthalen-1-ylbenzoic acid is CC(C)(C)c1ccc(C(=O)O)c(-c2cccc3ccccc23)c1.
What is the InChIKey of 4-tert-butyl-2-naphthalen-1-ylbenzoic acid?
The InChIKey is MMZVWMKHGORGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O2/c1-21(2,3)15-11-12-18(20(22)23)19(13-15)17-10-6-8-14-7-4-5-9-16(14)17/h4-13H,1-3H3,(H,22,23).
What are the key properties of 4-tert-butyl-2-naphthalen-1-ylbenzoic acid?
4-tert-butyl-2-naphthalen-1-ylbenzoic acid has a molecular weight of 304.39 g/mol, XLogP of 5.50, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-naphthalen-1-ylbenzoic acid is sourced from PubChem (CID 22306797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).