2-hydroxy-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;methyl 2-hydroxy-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoate

C47H50O6 — CID 159887668

About 2-hydroxy-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;methyl 2-hydroxy-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoate

2-hydroxy-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;methyl 2-hydroxy-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoate (PubChem CID 159887668) has the molecular formula C47H50O6 and a molecular weight of 710.91 g/mol. Its IUPAC name is 2-hydroxy-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;methyl 2-hydroxy-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoate.

Molecular Properties

• Compound Name: 2-hydroxy-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;methyl 2-hydroxy-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoate
• PubChem CID: 159887668
• Molecular Formula: C47H50O6
• Molecular Weight: 710.91 g/mol
• Exact Mass: 710.36
• IUPAC Name: 2-hydroxy-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;methyl 2-hydroxy-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoate
• SMILES: CC1(C)CCC(C)(C)c2cc(C#Cc3ccc(C(=O)O)c(O)c3)ccc21.COC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCC3(C)C)cc1O
• InChI: InChI=1S/C24H26O3.C23H24O3/c1-23(2)12-13-24(3,4)20-14-16(9-11-19(20)23)6-7-17-8-10-18(21(25)15-17)22(26)27-5;1-22(2)11-12-23(3,4)19-13-15(8-10-18(19)22)5-6-16-7-9-17(21(25)26)20(24)14-16/h8-11,14-15,25H,12-13H2,1-5H3;7-10,13-14,24H,11-12H2,1-4H3,(H,25,26)
• InChIKey: NUIMWOCWPHPRDG-UHFFFAOYSA-N
• XLogP: 9.77
• TPSA: 104.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.91
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;methyl 2-hydroxy-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoate?

The IUPAC name of 2-hydroxy-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;methyl 2-hydroxy-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoate (CID 159887668) is 2-hydroxy-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;methyl 2-hydroxy-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoate.

What is the SMILES notation for 2-hydroxy-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;methyl 2-hydroxy-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoate?

The canonical SMILES for 2-hydroxy-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;methyl 2-hydroxy-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoate is CC1(C)CCC(C)(C)c2cc(C#Cc3ccc(C(=O)O)c(O)c3)ccc21.COC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCC3(C)C)cc1O.

What is the InChIKey of 2-hydroxy-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;methyl 2-hydroxy-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoate?

The InChIKey is NUIMWOCWPHPRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O3.C23H24O3/c1-23(2)12-13-24(3,4)20-14-16(9-11-19(20)23)6-7-17-8-10-18(21(25)15-17)22(26)27-5;1-22(2)11-12-23(3,4)19-13-15(8-10-18(19)22)5-6-16-7-9-17(21(25)26)20(24)14-16/h8-11,14-15,25H,12-13H2,1-5H3;7-10,13-14,24H,11-12H2,1-4H3,(H,25,26).

What are the key properties of 2-hydroxy-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;methyl 2-hydroxy-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoate?

2-hydroxy-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;methyl 2-hydroxy-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoate has a molecular weight of 710.91 g/mol, XLogP of 9.77, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;methyl 2-hydroxy-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoate is sourced from PubChem (CID 159887668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).