1-phenyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-yne-1,4-diol

C24H28O2 — CID 67660230

IUPAC1-phenyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-yne-1,4-diol
SMILESCC1(C)CCC(C)(C)c2cc(C(O)C#CC(O)c3ccccc3)ccc21
InChIInChI=1S/C24H28O2/c1-23(2)14-15-24(3,4)20-16-18(10-11-19(20)23)22(26)13-12-21(25)17-8-6-5-7-9-17/h5-11,16,21-22,25-26H,14-15H2,1-4H3
InChIKeyCMZLLQSGHVUUTK-UHFFFAOYSA-N
MW348.49 g/mol
LogP4.81
Rot. Bonds2

About 1-phenyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-yne-1,4-diol

1-phenyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-yne-1,4-diol (PubChem CID 67660230) has the molecular formula C24H28O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-phenyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-yne-1,4-diol.

Molecular Properties

Compound Name1-phenyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-yne-1,4-diol
PubChem CID67660230
Molecular FormulaC24H28O2
Molecular Weight348.49 g/mol
Exact Mass348.21
IUPAC Name1-phenyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-yne-1,4-diol
SMILESCC1(C)CCC(C)(C)c2cc(C(O)C#CC(O)c3ccccc3)ccc21
InChIInChI=1S/C24H28O2/c1-23(2)14-15-24(3,4)20-16-18(10-11-19(20)23)22(26)13-12-21(25)17-8-6-5-7-9-17/h5-11,16,21-22,25-26H,14-15H2,1-4H3
InChIKeyCMZLLQSGHVUUTK-UHFFFAOYSA-N
XLogP4.81
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-yne-1,4-diol?
The IUPAC name of 1-phenyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-yne-1,4-diol (CID 67660230) is 1-phenyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-yne-1,4-diol.
What is the SMILES notation for 1-phenyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-yne-1,4-diol?
The canonical SMILES for 1-phenyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-yne-1,4-diol is CC1(C)CCC(C)(C)c2cc(C(O)C#CC(O)c3ccccc3)ccc21.
What is the InChIKey of 1-phenyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-yne-1,4-diol?
The InChIKey is CMZLLQSGHVUUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O2/c1-23(2)14-15-24(3,4)20-16-18(10-11-19(20)23)22(26)13-12-21(25)17-8-6-5-7-9-17/h5-11,16,21-22,25-26H,14-15H2,1-4H3.
What are the key properties of 1-phenyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-yne-1,4-diol?
1-phenyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-yne-1,4-diol has a molecular weight of 348.49 g/mol, XLogP of 4.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-yne-1,4-diol is sourced from PubChem (CID 67660230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).