4-(2-methylbut-3-en-2-yl)-3-phenyl-1H-isochromene

C20H20O — CID 102443869

IUPAC4-(2-methylbut-3-en-2-yl)-3-phenyl-1H-isochromene
SMILESC=CC(C)(C)C1=C(c2ccccc2)OCc2ccccc21
InChIInChI=1S/C20H20O/c1-4-20(2,3)18-17-13-9-8-12-16(17)14-21-19(18)15-10-6-5-7-11-15/h4-13H,1,14H2,2-3H3
InChIKeyVDOPSXCLMOYCKL-UHFFFAOYSA-N
MW276.38 g/mol
LogP5.30
Rot. Bonds3

About 4-(2-methylbut-3-en-2-yl)-3-phenyl-1H-isochromene

4-(2-methylbut-3-en-2-yl)-3-phenyl-1H-isochromene (PubChem CID 102443869) has the molecular formula C20H20O and a molecular weight of 276.38 g/mol. Its IUPAC name is 4-(2-methylbut-3-en-2-yl)-3-phenyl-1H-isochromene.

Molecular Properties

Compound Name4-(2-methylbut-3-en-2-yl)-3-phenyl-1H-isochromene
PubChem CID102443869
Molecular FormulaC20H20O
Molecular Weight276.38 g/mol
Exact Mass276.15
IUPAC Name4-(2-methylbut-3-en-2-yl)-3-phenyl-1H-isochromene
SMILESC=CC(C)(C)C1=C(c2ccccc2)OCc2ccccc21
InChIInChI=1S/C20H20O/c1-4-20(2,3)18-17-13-9-8-12-16(17)14-21-19(18)15-10-6-5-7-11-15/h4-13H,1,14H2,2-3H3
InChIKeyVDOPSXCLMOYCKL-UHFFFAOYSA-N
XLogP5.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.38
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbut-3-en-2-yl)-3-phenyl-1H-isochromene?
The IUPAC name of 4-(2-methylbut-3-en-2-yl)-3-phenyl-1H-isochromene (CID 102443869) is 4-(2-methylbut-3-en-2-yl)-3-phenyl-1H-isochromene.
What is the SMILES notation for 4-(2-methylbut-3-en-2-yl)-3-phenyl-1H-isochromene?
The canonical SMILES for 4-(2-methylbut-3-en-2-yl)-3-phenyl-1H-isochromene is C=CC(C)(C)C1=C(c2ccccc2)OCc2ccccc21.
What is the InChIKey of 4-(2-methylbut-3-en-2-yl)-3-phenyl-1H-isochromene?
The InChIKey is VDOPSXCLMOYCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O/c1-4-20(2,3)18-17-13-9-8-12-16(17)14-21-19(18)15-10-6-5-7-11-15/h4-13H,1,14H2,2-3H3.
What are the key properties of 4-(2-methylbut-3-en-2-yl)-3-phenyl-1H-isochromene?
4-(2-methylbut-3-en-2-yl)-3-phenyl-1H-isochromene has a molecular weight of 276.38 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbut-3-en-2-yl)-3-phenyl-1H-isochromene is sourced from PubChem (CID 102443869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).