3-butyl-4-(1-phenylprop-2-enyl)-1H-isochromene

C22H24O — CID 102443867

IUPAC3-butyl-4-(1-phenylprop-2-enyl)-1H-isochromene
SMILESC=CC(C1=C(CCCC)OCc2ccccc21)c1ccccc1
InChIInChI=1S/C22H24O/c1-3-5-15-21-22(19(4-2)17-11-7-6-8-12-17)20-14-10-9-13-18(20)16-23-21/h4,6-14,19H,2-3,5,15-16H2,1H3
InChIKeyBXMYSPKAUGJBKN-UHFFFAOYSA-N
MW304.43 g/mol
LogP6.09
Rot. Bonds6

About 3-butyl-4-(1-phenylprop-2-enyl)-1H-isochromene

3-butyl-4-(1-phenylprop-2-enyl)-1H-isochromene (PubChem CID 102443867) has the molecular formula C22H24O and a molecular weight of 304.43 g/mol. Its IUPAC name is 3-butyl-4-(1-phenylprop-2-enyl)-1H-isochromene.

Molecular Properties

Compound Name3-butyl-4-(1-phenylprop-2-enyl)-1H-isochromene
PubChem CID102443867
Molecular FormulaC22H24O
Molecular Weight304.43 g/mol
Exact Mass304.18
IUPAC Name3-butyl-4-(1-phenylprop-2-enyl)-1H-isochromene
SMILESC=CC(C1=C(CCCC)OCc2ccccc21)c1ccccc1
InChIInChI=1S/C22H24O/c1-3-5-15-21-22(19(4-2)17-11-7-6-8-12-17)20-14-10-9-13-18(20)16-23-21/h4,6-14,19H,2-3,5,15-16H2,1H3
InChIKeyBXMYSPKAUGJBKN-UHFFFAOYSA-N
XLogP6.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.43
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-(1-phenylprop-2-enyl)-1H-isochromene?
The IUPAC name of 3-butyl-4-(1-phenylprop-2-enyl)-1H-isochromene (CID 102443867) is 3-butyl-4-(1-phenylprop-2-enyl)-1H-isochromene.
What is the SMILES notation for 3-butyl-4-(1-phenylprop-2-enyl)-1H-isochromene?
The canonical SMILES for 3-butyl-4-(1-phenylprop-2-enyl)-1H-isochromene is C=CC(C1=C(CCCC)OCc2ccccc21)c1ccccc1.
What is the InChIKey of 3-butyl-4-(1-phenylprop-2-enyl)-1H-isochromene?
The InChIKey is BXMYSPKAUGJBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O/c1-3-5-15-21-22(19(4-2)17-11-7-6-8-12-17)20-14-10-9-13-18(20)16-23-21/h4,6-14,19H,2-3,5,15-16H2,1H3.
What are the key properties of 3-butyl-4-(1-phenylprop-2-enyl)-1H-isochromene?
3-butyl-4-(1-phenylprop-2-enyl)-1H-isochromene has a molecular weight of 304.43 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-(1-phenylprop-2-enyl)-1H-isochromene is sourced from PubChem (CID 102443867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).