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

C27H28O3 — CID 18768164

IUPAC4-[2-hydroxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(-c3cccc(-c4ccc(C(=O)O)cc4)c3O)ccc21
InChIInChI=1S/C27H28O3/c1-26(2)14-15-27(3,4)23-16-19(12-13-22(23)26)21-7-5-6-20(24(21)28)17-8-10-18(11-9-17)25(29)30/h5-13,16,28H,14-15H2,1-4H3,(H,29,30)
InChIKeyGQXFSDCFIUZTCW-UHFFFAOYSA-N
MW400.52 g/mol
LogP6.77
Rot. Bonds3

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

4-[2-hydroxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid (PubChem CID 18768164) has the molecular formula C27H28O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 4-[2-hydroxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-hydroxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid
PubChem CID18768164
Molecular FormulaC27H28O3
Molecular Weight400.52 g/mol
Exact Mass400.20
IUPAC Name4-[2-hydroxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(-c3cccc(-c4ccc(C(=O)O)cc4)c3O)ccc21
InChIInChI=1S/C27H28O3/c1-26(2)14-15-27(3,4)23-16-19(12-13-22(23)26)21-7-5-6-20(24(21)28)17-8-10-18(11-9-17)25(29)30/h5-13,16,28H,14-15H2,1-4H3,(H,29,30)
InChIKeyGQXFSDCFIUZTCW-UHFFFAOYSA-N
XLogP6.77
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid?
The IUPAC name of 4-[2-hydroxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid (CID 18768164) is 4-[2-hydroxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid.
What is the SMILES notation for 4-[2-hydroxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid?
The canonical SMILES for 4-[2-hydroxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid is CC1(C)CCC(C)(C)c2cc(-c3cccc(-c4ccc(C(=O)O)cc4)c3O)ccc21.
What is the InChIKey of 4-[2-hydroxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid?
The InChIKey is GQXFSDCFIUZTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O3/c1-26(2)14-15-27(3,4)23-16-19(12-13-22(23)26)21-7-5-6-20(24(21)28)17-8-10-18(11-9-17)25(29)30/h5-13,16,28H,14-15H2,1-4H3,(H,29,30).
What are the key properties of 4-[2-hydroxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid?
4-[2-hydroxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid has a molecular weight of 400.52 g/mol, XLogP of 6.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid is sourced from PubChem (CID 18768164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).