1-benzhydryl-5-tert-butyl-3-ethenyl-2-methoxybenzene

C26H28O — CID 126624230

IUPAC1-benzhydryl-5-tert-butyl-3-ethenyl-2-methoxybenzene
SMILESC=Cc1cc(C(C)(C)C)cc(C(c2ccccc2)c2ccccc2)c1OC
InChIInChI=1S/C26H28O/c1-6-19-17-22(26(2,3)4)18-23(25(19)27-5)24(20-13-9-7-10-14-20)21-15-11-8-12-16-21/h6-18,24H,1H2,2-5H3
InChIKeyUVTSPPUNOOHFFC-UHFFFAOYSA-N
MW356.51 g/mol
LogP6.82
Rot. Bonds5

About 1-benzhydryl-5-tert-butyl-3-ethenyl-2-methoxybenzene

1-benzhydryl-5-tert-butyl-3-ethenyl-2-methoxybenzene (PubChem CID 126624230) has the molecular formula C26H28O and a molecular weight of 356.51 g/mol. Its IUPAC name is 1-benzhydryl-5-tert-butyl-3-ethenyl-2-methoxybenzene.

Molecular Properties

Compound Name1-benzhydryl-5-tert-butyl-3-ethenyl-2-methoxybenzene
PubChem CID126624230
Molecular FormulaC26H28O
Molecular Weight356.51 g/mol
Exact Mass356.21
IUPAC Name1-benzhydryl-5-tert-butyl-3-ethenyl-2-methoxybenzene
SMILESC=Cc1cc(C(C)(C)C)cc(C(c2ccccc2)c2ccccc2)c1OC
InChIInChI=1S/C26H28O/c1-6-19-17-22(26(2,3)4)18-23(25(19)27-5)24(20-13-9-7-10-14-20)21-15-11-8-12-16-21/h6-18,24H,1H2,2-5H3
InChIKeyUVTSPPUNOOHFFC-UHFFFAOYSA-N
XLogP6.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-5-tert-butyl-3-ethenyl-2-methoxybenzene?
The IUPAC name of 1-benzhydryl-5-tert-butyl-3-ethenyl-2-methoxybenzene (CID 126624230) is 1-benzhydryl-5-tert-butyl-3-ethenyl-2-methoxybenzene.
What is the SMILES notation for 1-benzhydryl-5-tert-butyl-3-ethenyl-2-methoxybenzene?
The canonical SMILES for 1-benzhydryl-5-tert-butyl-3-ethenyl-2-methoxybenzene is C=Cc1cc(C(C)(C)C)cc(C(c2ccccc2)c2ccccc2)c1OC.
What is the InChIKey of 1-benzhydryl-5-tert-butyl-3-ethenyl-2-methoxybenzene?
The InChIKey is UVTSPPUNOOHFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O/c1-6-19-17-22(26(2,3)4)18-23(25(19)27-5)24(20-13-9-7-10-14-20)21-15-11-8-12-16-21/h6-18,24H,1H2,2-5H3.
What are the key properties of 1-benzhydryl-5-tert-butyl-3-ethenyl-2-methoxybenzene?
1-benzhydryl-5-tert-butyl-3-ethenyl-2-methoxybenzene has a molecular weight of 356.51 g/mol, XLogP of 6.82, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-5-tert-butyl-3-ethenyl-2-methoxybenzene is sourced from PubChem (CID 126624230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).