4-[5,5,8,8-tetramethyl-3-(2,2,2-trifluoroethoxy)-6,7-dihydronaphthalene-2-carbonyl]benzoic acid

C24H25F3O4 — CID 11553830

IUPAC4-[5,5,8,8-tetramethyl-3-(2,2,2-trifluoroethoxy)-6,7-dihydronaphthalene-2-carbonyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(C(=O)O)cc3)c(OCC(F)(F)F)cc21
InChIInChI=1S/C24H25F3O4/c1-22(2)9-10-23(3,4)18-12-19(31-13-24(25,26)27)16(11-17(18)22)20(28)14-5-7-15(8-6-14)21(29)30/h5-8,11-12H,9-10,13H2,1-4H3,(H,29,30)
InChIKeyHCCZOIXYYAJXSJ-UHFFFAOYSA-N
MW434.45 g/mol
LogP5.91
Rot. Bonds5

About 4-[5,5,8,8-tetramethyl-3-(2,2,2-trifluoroethoxy)-6,7-dihydronaphthalene-2-carbonyl]benzoic acid

4-[5,5,8,8-tetramethyl-3-(2,2,2-trifluoroethoxy)-6,7-dihydronaphthalene-2-carbonyl]benzoic acid (PubChem CID 11553830) has the molecular formula C24H25F3O4 and a molecular weight of 434.45 g/mol. Its IUPAC name is 4-[5,5,8,8-tetramethyl-3-(2,2,2-trifluoroethoxy)-6,7-dihydronaphthalene-2-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[5,5,8,8-tetramethyl-3-(2,2,2-trifluoroethoxy)-6,7-dihydronaphthalene-2-carbonyl]benzoic acid
PubChem CID11553830
Molecular FormulaC24H25F3O4
Molecular Weight434.45 g/mol
Exact Mass434.17
IUPAC Name4-[5,5,8,8-tetramethyl-3-(2,2,2-trifluoroethoxy)-6,7-dihydronaphthalene-2-carbonyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(C(=O)O)cc3)c(OCC(F)(F)F)cc21
InChIInChI=1S/C24H25F3O4/c1-22(2)9-10-23(3,4)18-12-19(31-13-24(25,26)27)16(11-17(18)22)20(28)14-5-7-15(8-6-14)21(29)30/h5-8,11-12H,9-10,13H2,1-4H3,(H,29,30)
InChIKeyHCCZOIXYYAJXSJ-UHFFFAOYSA-N
XLogP5.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.45
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5,5,8,8-tetramethyl-3-(2,2,2-trifluoroethoxy)-6,7-dihydronaphthalene-2-carbonyl]benzoic acid?
The IUPAC name of 4-[5,5,8,8-tetramethyl-3-(2,2,2-trifluoroethoxy)-6,7-dihydronaphthalene-2-carbonyl]benzoic acid (CID 11553830) is 4-[5,5,8,8-tetramethyl-3-(2,2,2-trifluoroethoxy)-6,7-dihydronaphthalene-2-carbonyl]benzoic acid.
What is the SMILES notation for 4-[5,5,8,8-tetramethyl-3-(2,2,2-trifluoroethoxy)-6,7-dihydronaphthalene-2-carbonyl]benzoic acid?
The canonical SMILES for 4-[5,5,8,8-tetramethyl-3-(2,2,2-trifluoroethoxy)-6,7-dihydronaphthalene-2-carbonyl]benzoic acid is CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(C(=O)O)cc3)c(OCC(F)(F)F)cc21.
What is the InChIKey of 4-[5,5,8,8-tetramethyl-3-(2,2,2-trifluoroethoxy)-6,7-dihydronaphthalene-2-carbonyl]benzoic acid?
The InChIKey is HCCZOIXYYAJXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3O4/c1-22(2)9-10-23(3,4)18-12-19(31-13-24(25,26)27)16(11-17(18)22)20(28)14-5-7-15(8-6-14)21(29)30/h5-8,11-12H,9-10,13H2,1-4H3,(H,29,30).
What are the key properties of 4-[5,5,8,8-tetramethyl-3-(2,2,2-trifluoroethoxy)-6,7-dihydronaphthalene-2-carbonyl]benzoic acid?
4-[5,5,8,8-tetramethyl-3-(2,2,2-trifluoroethoxy)-6,7-dihydronaphthalene-2-carbonyl]benzoic acid has a molecular weight of 434.45 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,5,8,8-tetramethyl-3-(2,2,2-trifluoroethoxy)-6,7-dihydronaphthalene-2-carbonyl]benzoic acid is sourced from PubChem (CID 11553830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).