1-tert-butyl-3-ethenyl-4-methyl-5-(2-phenylethynyl)-2-propan-2-yloxybenzene

C24H28O — CID 173182575

IUPAC1-tert-butyl-3-ethenyl-4-methyl-5-(2-phenylethynyl)-2-propan-2-yloxybenzene
SMILESC=Cc1c(C)c(C#Cc2ccccc2)cc(C(C)(C)C)c1OC(C)C
InChIInChI=1S/C24H28O/c1-8-21-18(4)20(15-14-19-12-10-9-11-13-19)16-22(24(5,6)7)23(21)25-17(2)3/h8-13,16-17H,1H2,2-7H3
InChIKeyNINQHJVKWWJCKZ-UHFFFAOYSA-N
MW332.49 g/mol
LogP6.12
Rot. Bonds3

About 1-tert-butyl-3-ethenyl-4-methyl-5-(2-phenylethynyl)-2-propan-2-yloxybenzene

1-tert-butyl-3-ethenyl-4-methyl-5-(2-phenylethynyl)-2-propan-2-yloxybenzene (PubChem CID 173182575) has the molecular formula C24H28O and a molecular weight of 332.49 g/mol. Its IUPAC name is 1-tert-butyl-3-ethenyl-4-methyl-5-(2-phenylethynyl)-2-propan-2-yloxybenzene.

Molecular Properties

Compound Name1-tert-butyl-3-ethenyl-4-methyl-5-(2-phenylethynyl)-2-propan-2-yloxybenzene
PubChem CID173182575
Molecular FormulaC24H28O
Molecular Weight332.49 g/mol
Exact Mass332.21
IUPAC Name1-tert-butyl-3-ethenyl-4-methyl-5-(2-phenylethynyl)-2-propan-2-yloxybenzene
SMILESC=Cc1c(C)c(C#Cc2ccccc2)cc(C(C)(C)C)c1OC(C)C
InChIInChI=1S/C24H28O/c1-8-21-18(4)20(15-14-19-12-10-9-11-13-19)16-22(24(5,6)7)23(21)25-17(2)3/h8-13,16-17H,1H2,2-7H3
InChIKeyNINQHJVKWWJCKZ-UHFFFAOYSA-N
XLogP6.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.49
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-tert-butyl-3-ethenyl-4-methyl-5-(2-phenylethynyl)-2-propan-2-yloxybenzene?
The IUPAC name of 1-tert-butyl-3-ethenyl-4-methyl-5-(2-phenylethynyl)-2-propan-2-yloxybenzene (CID 173182575) is 1-tert-butyl-3-ethenyl-4-methyl-5-(2-phenylethynyl)-2-propan-2-yloxybenzene.
What is the SMILES notation for 1-tert-butyl-3-ethenyl-4-methyl-5-(2-phenylethynyl)-2-propan-2-yloxybenzene?
The canonical SMILES for 1-tert-butyl-3-ethenyl-4-methyl-5-(2-phenylethynyl)-2-propan-2-yloxybenzene is C=Cc1c(C)c(C#Cc2ccccc2)cc(C(C)(C)C)c1OC(C)C.
What is the InChIKey of 1-tert-butyl-3-ethenyl-4-methyl-5-(2-phenylethynyl)-2-propan-2-yloxybenzene?
The InChIKey is NINQHJVKWWJCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O/c1-8-21-18(4)20(15-14-19-12-10-9-11-13-19)16-22(24(5,6)7)23(21)25-17(2)3/h8-13,16-17H,1H2,2-7H3.
What are the key properties of 1-tert-butyl-3-ethenyl-4-methyl-5-(2-phenylethynyl)-2-propan-2-yloxybenzene?
1-tert-butyl-3-ethenyl-4-methyl-5-(2-phenylethynyl)-2-propan-2-yloxybenzene has a molecular weight of 332.49 g/mol, XLogP of 6.12, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-ethenyl-4-methyl-5-(2-phenylethynyl)-2-propan-2-yloxybenzene is sourced from PubChem (CID 173182575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).