4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid

C23H24N2O3 — CID 155513060

IUPAC4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(-c3nc(-c4ccc(C(=O)O)cc4)no3)ccc21
InChIInChI=1S/C23H24N2O3/c1-22(2)11-12-23(3,4)18-13-16(9-10-17(18)22)20-24-19(25-28-20)14-5-7-15(8-6-14)21(26)27/h5-10,13H,11-12H2,1-4H3,(H,26,27)
InChIKeyFWLMUKRADLZRQG-UHFFFAOYSA-N
MW376.46 g/mol
LogP5.45
Rot. Bonds3

About 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid

4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 155513060) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID155513060
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(-c3nc(-c4ccc(C(=O)O)cc4)no3)ccc21
InChIInChI=1S/C23H24N2O3/c1-22(2)11-12-23(3,4)18-13-16(9-10-17(18)22)20-24-19(25-28-20)14-5-7-15(8-6-14)21(26)27/h5-10,13H,11-12H2,1-4H3,(H,26,27)
InChIKeyFWLMUKRADLZRQG-UHFFFAOYSA-N
XLogP5.45
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.46
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid (CID 155513060) is 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid is CC1(C)CCC(C)(C)c2cc(-c3nc(-c4ccc(C(=O)O)cc4)no3)ccc21.
What is the InChIKey of 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is FWLMUKRADLZRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-22(2)11-12-23(3,4)18-13-16(9-10-17(18)22)20-24-19(25-28-20)14-5-7-15(8-6-14)21(26)27/h5-10,13H,11-12H2,1-4H3,(H,26,27).
What are the key properties of 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 376.46 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 155513060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).