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

C18H16O — CID 102443873

IUPAC4-(1-phenylprop-2-enyl)-1H-isochromene
SMILESC=CC(C1=COCc2ccccc21)c1ccccc1
InChIInChI=1S/C18H16O/c1-2-16(14-8-4-3-5-9-14)18-13-19-12-15-10-6-7-11-17(15)18/h2-11,13,16H,1,12H2
InChIKeyMCIOMAXCDRSPFP-UHFFFAOYSA-N
MW248.33 g/mol
LogP4.53
Rot. Bonds3

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

4-(1-phenylprop-2-enyl)-1H-isochromene (PubChem CID 102443873) has the molecular formula C18H16O and a molecular weight of 248.33 g/mol. Its IUPAC name is 4-(1-phenylprop-2-enyl)-1H-isochromene.

Molecular Properties

Compound Name4-(1-phenylprop-2-enyl)-1H-isochromene
PubChem CID102443873
Molecular FormulaC18H16O
Molecular Weight248.33 g/mol
Exact Mass248.12
IUPAC Name4-(1-phenylprop-2-enyl)-1H-isochromene
SMILESC=CC(C1=COCc2ccccc21)c1ccccc1
InChIInChI=1S/C18H16O/c1-2-16(14-8-4-3-5-9-14)18-13-19-12-15-10-6-7-11-17(15)18/h2-11,13,16H,1,12H2
InChIKeyMCIOMAXCDRSPFP-UHFFFAOYSA-N
XLogP4.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 54.53
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 4-(1-phenylprop-2-enyl)-1H-isochromene?
The IUPAC name of 4-(1-phenylprop-2-enyl)-1H-isochromene (CID 102443873) is 4-(1-phenylprop-2-enyl)-1H-isochromene.
What is the SMILES notation for 4-(1-phenylprop-2-enyl)-1H-isochromene?
The canonical SMILES for 4-(1-phenylprop-2-enyl)-1H-isochromene is C=CC(C1=COCc2ccccc21)c1ccccc1.
What is the InChIKey of 4-(1-phenylprop-2-enyl)-1H-isochromene?
The InChIKey is MCIOMAXCDRSPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O/c1-2-16(14-8-4-3-5-9-14)18-13-19-12-15-10-6-7-11-17(15)18/h2-11,13,16H,1,12H2.
What are the key properties of 4-(1-phenylprop-2-enyl)-1H-isochromene?
4-(1-phenylprop-2-enyl)-1H-isochromene has a molecular weight of 248.33 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-phenylprop-2-enyl)-1H-isochromene is sourced from PubChem (CID 102443873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).