2-(3,3-dimethyl-1-phenylbut-1-en-2-yl)-4-ethenyl-1-methylbenzene

C21H24 — CID 173103932

IUPAC2-(3,3-dimethyl-1-phenylbut-1-en-2-yl)-4-ethenyl-1-methylbenzene
SMILESC=Cc1ccc(C)c(C(=Cc2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C21H24/c1-6-17-13-12-16(2)19(14-17)20(21(3,4)5)15-18-10-8-7-9-11-18/h6-15H,1H2,2-5H3
InChIKeyBQOLXPUACPIFRC-UHFFFAOYSA-N
MW276.42 g/mol
LogP6.22
Rot. Bonds3

About 2-(3,3-dimethyl-1-phenylbut-1-en-2-yl)-4-ethenyl-1-methylbenzene

2-(3,3-dimethyl-1-phenylbut-1-en-2-yl)-4-ethenyl-1-methylbenzene (PubChem CID 173103932) has the molecular formula C21H24 and a molecular weight of 276.42 g/mol. Its IUPAC name is 2-(3,3-dimethyl-1-phenylbut-1-en-2-yl)-4-ethenyl-1-methylbenzene.

Molecular Properties

Compound Name2-(3,3-dimethyl-1-phenylbut-1-en-2-yl)-4-ethenyl-1-methylbenzene
PubChem CID173103932
Molecular FormulaC21H24
Molecular Weight276.42 g/mol
Exact Mass276.19
IUPAC Name2-(3,3-dimethyl-1-phenylbut-1-en-2-yl)-4-ethenyl-1-methylbenzene
SMILESC=Cc1ccc(C)c(C(=Cc2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C21H24/c1-6-17-13-12-16(2)19(14-17)20(21(3,4)5)15-18-10-8-7-9-11-18/h6-15H,1H2,2-5H3
InChIKeyBQOLXPUACPIFRC-UHFFFAOYSA-N
XLogP6.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.42
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-1-phenylbut-1-en-2-yl)-4-ethenyl-1-methylbenzene?
The IUPAC name of 2-(3,3-dimethyl-1-phenylbut-1-en-2-yl)-4-ethenyl-1-methylbenzene (CID 173103932) is 2-(3,3-dimethyl-1-phenylbut-1-en-2-yl)-4-ethenyl-1-methylbenzene.
What is the SMILES notation for 2-(3,3-dimethyl-1-phenylbut-1-en-2-yl)-4-ethenyl-1-methylbenzene?
The canonical SMILES for 2-(3,3-dimethyl-1-phenylbut-1-en-2-yl)-4-ethenyl-1-methylbenzene is C=Cc1ccc(C)c(C(=Cc2ccccc2)C(C)(C)C)c1.
What is the InChIKey of 2-(3,3-dimethyl-1-phenylbut-1-en-2-yl)-4-ethenyl-1-methylbenzene?
The InChIKey is BQOLXPUACPIFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24/c1-6-17-13-12-16(2)19(14-17)20(21(3,4)5)15-18-10-8-7-9-11-18/h6-15H,1H2,2-5H3.
What are the key properties of 2-(3,3-dimethyl-1-phenylbut-1-en-2-yl)-4-ethenyl-1-methylbenzene?
2-(3,3-dimethyl-1-phenylbut-1-en-2-yl)-4-ethenyl-1-methylbenzene has a molecular weight of 276.42 g/mol, XLogP of 6.22, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-1-phenylbut-1-en-2-yl)-4-ethenyl-1-methylbenzene is sourced from PubChem (CID 173103932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).