2-[(E)-4-fluoro-5-(4-methyl-2-oxo-5,6-diphenylmorpholin-3-yl)pent-3-enyl]isoindole-1,3-dione

C30H27FN2O4 — CID 59883036

IUPAC2-[(E)-4-fluoro-5-(4-methyl-2-oxo-5,6-diphenylmorpholin-3-yl)pent-3-enyl]isoindole-1,3-dione
SMILESCN1C(C/C(F)=C\CCN2C(=O)c3ccccc3C2=O)C(=O)OC(c2ccccc2)C1c1ccccc1
InChIInChI=1S/C30H27FN2O4/c1-32-25(19-22(31)15-10-18-33-28(34)23-16-8-9-17-24(23)29(33)35)30(36)37-27(21-13-6-3-7-14-21)26(32)20-11-4-2-5-12-20/h2-9,11-17,25-27H,10,18-19H2,1H3/b22-15+
InChIKeyCHUIMZKAPKIRDW-PXLXIMEGSA-N
MW498.55 g/mol
LogP5.26
Rot. Bonds7

About 2-[(E)-4-fluoro-5-(4-methyl-2-oxo-5,6-diphenylmorpholin-3-yl)pent-3-enyl]isoindole-1,3-dione

2-[(E)-4-fluoro-5-(4-methyl-2-oxo-5,6-diphenylmorpholin-3-yl)pent-3-enyl]isoindole-1,3-dione (PubChem CID 59883036) has the molecular formula C30H27FN2O4 and a molecular weight of 498.55 g/mol. Its IUPAC name is 2-[(E)-4-fluoro-5-(4-methyl-2-oxo-5,6-diphenylmorpholin-3-yl)pent-3-enyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-4-fluoro-5-(4-methyl-2-oxo-5,6-diphenylmorpholin-3-yl)pent-3-enyl]isoindole-1,3-dione
PubChem CID59883036
Molecular FormulaC30H27FN2O4
Molecular Weight498.55 g/mol
Exact Mass498.20
IUPAC Name2-[(E)-4-fluoro-5-(4-methyl-2-oxo-5,6-diphenylmorpholin-3-yl)pent-3-enyl]isoindole-1,3-dione
SMILESCN1C(C/C(F)=C\CCN2C(=O)c3ccccc3C2=O)C(=O)OC(c2ccccc2)C1c1ccccc1
InChIInChI=1S/C30H27FN2O4/c1-32-25(19-22(31)15-10-18-33-28(34)23-16-8-9-17-24(23)29(33)35)30(36)37-27(21-13-6-3-7-14-21)26(32)20-11-4-2-5-12-20/h2-9,11-17,25-27H,10,18-19H2,1H3/b22-15+
InChIKeyCHUIMZKAPKIRDW-PXLXIMEGSA-N
XLogP5.26
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(E)-4-fluoro-5-(4-methyl-2-oxo-5,6-diphenylmorpholin-3-yl)pent-3-enyl]isoindole-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(3S,4S)-3-phenyl-4-[(4-phenyl-1-piperidyl)methyl]pyrrolidine-1-carbonyl]benzoate
CID 489818
2-(4-methylphenyl)-2-oxoethyl 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoate
CID 3143222
Isoindolinone scaffold, 28
CID 16090441
(1,3-Dioxoisoindolin-2-yl)methyl 2-(((benzyloxy)carbonyl)amino)propanoate
CID 660529
[2-(Dimethylamino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 2114986
2-(4-chlorophenyl)-2-oxo-1-phenylethyl (1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetate
CID 2935050
2-Benzyloxycarbonylamino-3-methyl-pentanoic acid 1,3-dioxo-1,3-dihydro-isoindol-2-ylmethyl ester
CID 3844891
2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3H-isoindol-1-one
CID 73347698
2-(1,3-Dioxoisoindolin-2-yl)ethyl benzoate
CID 711247
2-(4-methylphenyl)-2-oxo-1-phenylethyl (1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetate
CID 2926195
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-fluoro-5-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]phenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 90327832
1H-Isoindole-1,3(2H)-dione, 2-(2-(4-(2-(diphenylmethoxy)ethyl)-1-piperazinyl)ethyl)-, dimethanesulfonate
CID 3087860

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-fluoro-5-(4-methyl-2-oxo-5,6-diphenylmorpholin-3-yl)pent-3-enyl]isoindole-1,3-dione?
The IUPAC name of 2-[(E)-4-fluoro-5-(4-methyl-2-oxo-5,6-diphenylmorpholin-3-yl)pent-3-enyl]isoindole-1,3-dione (CID 59883036) is 2-[(E)-4-fluoro-5-(4-methyl-2-oxo-5,6-diphenylmorpholin-3-yl)pent-3-enyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(E)-4-fluoro-5-(4-methyl-2-oxo-5,6-diphenylmorpholin-3-yl)pent-3-enyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(E)-4-fluoro-5-(4-methyl-2-oxo-5,6-diphenylmorpholin-3-yl)pent-3-enyl]isoindole-1,3-dione is CN1C(C/C(F)=C\CCN2C(=O)c3ccccc3C2=O)C(=O)OC(c2ccccc2)C1c1ccccc1.
What is the InChIKey of 2-[(E)-4-fluoro-5-(4-methyl-2-oxo-5,6-diphenylmorpholin-3-yl)pent-3-enyl]isoindole-1,3-dione?
The InChIKey is CHUIMZKAPKIRDW-PXLXIMEGSA-N. The full InChI is InChI=1S/C30H27FN2O4/c1-32-25(19-22(31)15-10-18-33-28(34)23-16-8-9-17-24(23)29(33)35)30(36)37-27(21-13-6-3-7-14-21)26(32)20-11-4-2-5-12-20/h2-9,11-17,25-27H,10,18-19H2,1H3/b22-15+.
What are the key properties of 2-[(E)-4-fluoro-5-(4-methyl-2-oxo-5,6-diphenylmorpholin-3-yl)pent-3-enyl]isoindole-1,3-dione?
2-[(E)-4-fluoro-5-(4-methyl-2-oxo-5,6-diphenylmorpholin-3-yl)pent-3-enyl]isoindole-1,3-dione has a molecular weight of 498.55 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-fluoro-5-(4-methyl-2-oxo-5,6-diphenylmorpholin-3-yl)pent-3-enyl]isoindole-1,3-dione is sourced from PubChem (CID 59883036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).