2-[4-[(E)-1,2-diphenylprop-1-enyl]phenyl]-6-(4-fluoroanilino)benzo[de]isoquinoline-1,3-dione

C39H27FN2O2 — CID 167530845

IUPAC2-[4-[(E)-1,2-diphenylprop-1-enyl]phenyl]-6-(4-fluoroanilino)benzo[de]isoquinoline-1,3-dione
SMILESC/C(=C(/c1ccccc1)c1ccc(N2C(=O)c3cccc4c(Nc5ccc(F)cc5)ccc(c34)C2=O)cc1)c1ccccc1
InChIInChI=1S/C39H27FN2O2/c1-25(26-9-4-2-5-10-26)36(27-11-6-3-7-12-27)28-15-21-31(22-16-28)42-38(43)33-14-8-13-32-35(24-23-34(37(32)33)39(42)44)41-30-19-17-29(40)18-20-30/h2-24,41H,1H3/b36-25+
InChIKeyGREYJMDXDMFHNI-YRRMYEEHSA-N
MW574.66 g/mol
LogP9.50
Rot. Bonds6

About 2-[4-[(E)-1,2-diphenylprop-1-enyl]phenyl]-6-(4-fluoroanilino)benzo[de]isoquinoline-1,3-dione

2-[4-[(E)-1,2-diphenylprop-1-enyl]phenyl]-6-(4-fluoroanilino)benzo[de]isoquinoline-1,3-dione (PubChem CID 167530845) has the molecular formula C39H27FN2O2 and a molecular weight of 574.66 g/mol. Its IUPAC name is 2-[4-[(E)-1,2-diphenylprop-1-enyl]phenyl]-6-(4-fluoroanilino)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[4-[(E)-1,2-diphenylprop-1-enyl]phenyl]-6-(4-fluoroanilino)benzo[de]isoquinoline-1,3-dione
PubChem CID167530845
Molecular FormulaC39H27FN2O2
Molecular Weight574.66 g/mol
Exact Mass574.21
IUPAC Name2-[4-[(E)-1,2-diphenylprop-1-enyl]phenyl]-6-(4-fluoroanilino)benzo[de]isoquinoline-1,3-dione
SMILESC/C(=C(/c1ccccc1)c1ccc(N2C(=O)c3cccc4c(Nc5ccc(F)cc5)ccc(c34)C2=O)cc1)c1ccccc1
InChIInChI=1S/C39H27FN2O2/c1-25(26-9-4-2-5-10-26)36(27-11-6-3-7-12-27)28-15-21-31(22-16-28)42-38(43)33-14-8-13-32-35(24-23-34(37(32)33)39(42)44)41-30-19-17-29(40)18-20-30/h2-24,41H,1H3/b36-25+
InChIKeyGREYJMDXDMFHNI-YRRMYEEHSA-N
XLogP9.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.66
LogP ≤ 59.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-1,2-diphenylprop-1-enyl]phenyl]-6-(4-fluoroanilino)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[4-[(E)-1,2-diphenylprop-1-enyl]phenyl]-6-(4-fluoroanilino)benzo[de]isoquinoline-1,3-dione (CID 167530845) is 2-[4-[(E)-1,2-diphenylprop-1-enyl]phenyl]-6-(4-fluoroanilino)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[4-[(E)-1,2-diphenylprop-1-enyl]phenyl]-6-(4-fluoroanilino)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[4-[(E)-1,2-diphenylprop-1-enyl]phenyl]-6-(4-fluoroanilino)benzo[de]isoquinoline-1,3-dione is C/C(=C(/c1ccccc1)c1ccc(N2C(=O)c3cccc4c(Nc5ccc(F)cc5)ccc(c34)C2=O)cc1)c1ccccc1.
What is the InChIKey of 2-[4-[(E)-1,2-diphenylprop-1-enyl]phenyl]-6-(4-fluoroanilino)benzo[de]isoquinoline-1,3-dione?
The InChIKey is GREYJMDXDMFHNI-YRRMYEEHSA-N. The full InChI is InChI=1S/C39H27FN2O2/c1-25(26-9-4-2-5-10-26)36(27-11-6-3-7-12-27)28-15-21-31(22-16-28)42-38(43)33-14-8-13-32-35(24-23-34(37(32)33)39(42)44)41-30-19-17-29(40)18-20-30/h2-24,41H,1H3/b36-25+.
What are the key properties of 2-[4-[(E)-1,2-diphenylprop-1-enyl]phenyl]-6-(4-fluoroanilino)benzo[de]isoquinoline-1,3-dione?
2-[4-[(E)-1,2-diphenylprop-1-enyl]phenyl]-6-(4-fluoroanilino)benzo[de]isoquinoline-1,3-dione has a molecular weight of 574.66 g/mol, XLogP of 9.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-1,2-diphenylprop-1-enyl]phenyl]-6-(4-fluoroanilino)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 167530845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).