4-but-3-en-2-yl-3-phenyl-1H-isochromene

C19H18O — CID 102443868

IUPAC4-but-3-en-2-yl-3-phenyl-1H-isochromene
SMILESC=CC(C)C1=C(c2ccccc2)OCc2ccccc21
InChIInChI=1S/C19H18O/c1-3-14(2)18-17-12-8-7-11-16(17)13-20-19(18)15-9-5-4-6-10-15/h3-12,14H,1,13H2,2H3
InChIKeyBCPIZSNSEDEZBH-UHFFFAOYSA-N
MW262.35 g/mol
LogP4.91
Rot. Bonds3

About 4-but-3-en-2-yl-3-phenyl-1H-isochromene

4-but-3-en-2-yl-3-phenyl-1H-isochromene (PubChem CID 102443868) has the molecular formula C19H18O and a molecular weight of 262.35 g/mol. Its IUPAC name is 4-but-3-en-2-yl-3-phenyl-1H-isochromene.

Molecular Properties

Compound Name4-but-3-en-2-yl-3-phenyl-1H-isochromene
PubChem CID102443868
Molecular FormulaC19H18O
Molecular Weight262.35 g/mol
Exact Mass262.14
IUPAC Name4-but-3-en-2-yl-3-phenyl-1H-isochromene
SMILESC=CC(C)C1=C(c2ccccc2)OCc2ccccc21
InChIInChI=1S/C19H18O/c1-3-14(2)18-17-12-8-7-11-16(17)13-20-19(18)15-9-5-4-6-10-15/h3-12,14H,1,13H2,2H3
InChIKeyBCPIZSNSEDEZBH-UHFFFAOYSA-N
XLogP4.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 54.91
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-but-3-en-2-yl-3-phenyl-1H-isochromene?
The IUPAC name of 4-but-3-en-2-yl-3-phenyl-1H-isochromene (CID 102443868) is 4-but-3-en-2-yl-3-phenyl-1H-isochromene.
What is the SMILES notation for 4-but-3-en-2-yl-3-phenyl-1H-isochromene?
The canonical SMILES for 4-but-3-en-2-yl-3-phenyl-1H-isochromene is C=CC(C)C1=C(c2ccccc2)OCc2ccccc21.
What is the InChIKey of 4-but-3-en-2-yl-3-phenyl-1H-isochromene?
The InChIKey is BCPIZSNSEDEZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O/c1-3-14(2)18-17-12-8-7-11-16(17)13-20-19(18)15-9-5-4-6-10-15/h3-12,14H,1,13H2,2H3.
What are the key properties of 4-but-3-en-2-yl-3-phenyl-1H-isochromene?
4-but-3-en-2-yl-3-phenyl-1H-isochromene has a molecular weight of 262.35 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-en-2-yl-3-phenyl-1H-isochromene is sourced from PubChem (CID 102443868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).