1-[3-(4-fluoro-3-methylphenyl)-4-[(E)-2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-5,5-dimethylcyclohex-3-en-1-yl]pyrrolidine-2,5-dione

C26H30FNO5 — CID 88522873

IUPAC1-[3-(4-fluoro-3-methylphenyl)-4-[(E)-2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-5,5-dimethylcyclohex-3-en-1-yl]pyrrolidine-2,5-dione
SMILESCc1cc(C2=C(/C=C/[C@H]3C[C@H](O)CC(=O)O3)C(C)(C)CC(N3C(=O)CCC3=O)C2)ccc1F
InChIInChI=1S/C26H30FNO5/c1-15-10-16(4-7-22(15)27)20-11-17(28-23(30)8-9-24(28)31)14-26(2,3)21(20)6-5-19-12-18(29)13-25(32)33-19/h4-7,10,17-19,29H,8-9,11-14H2,1-3H3/b6-5+/t17?,18-,19-/m0/s1
InChIKeyJMKWSJFDOOYXJH-HMFVNXTCSA-N
MW455.53 g/mol
LogP3.85
Rot. Bonds4

About 1-[3-(4-fluoro-3-methylphenyl)-4-[(E)-2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-5,5-dimethylcyclohex-3-en-1-yl]pyrrolidine-2,5-dione

1-[3-(4-fluoro-3-methylphenyl)-4-[(E)-2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-5,5-dimethylcyclohex-3-en-1-yl]pyrrolidine-2,5-dione (PubChem CID 88522873) has the molecular formula C26H30FNO5 and a molecular weight of 455.53 g/mol. Its IUPAC name is 1-[3-(4-fluoro-3-methylphenyl)-4-[(E)-2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-5,5-dimethylcyclohex-3-en-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[3-(4-fluoro-3-methylphenyl)-4-[(E)-2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-5,5-dimethylcyclohex-3-en-1-yl]pyrrolidine-2,5-dione
PubChem CID88522873
Molecular FormulaC26H30FNO5
Molecular Weight455.53 g/mol
Exact Mass455.21
IUPAC Name1-[3-(4-fluoro-3-methylphenyl)-4-[(E)-2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-5,5-dimethylcyclohex-3-en-1-yl]pyrrolidine-2,5-dione
SMILESCc1cc(C2=C(/C=C/[C@H]3C[C@H](O)CC(=O)O3)C(C)(C)CC(N3C(=O)CCC3=O)C2)ccc1F
InChIInChI=1S/C26H30FNO5/c1-15-10-16(4-7-22(15)27)20-11-17(28-23(30)8-9-24(28)31)14-26(2,3)21(20)6-5-19-12-18(29)13-25(32)33-19/h4-7,10,17-19,29H,8-9,11-14H2,1-3H3/b6-5+/t17?,18-,19-/m0/s1
InChIKeyJMKWSJFDOOYXJH-HMFVNXTCSA-N
XLogP3.85
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-(4-fluoro-3-methylphenyl)-4-[(E)-2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-5,5-dimethylcyclohex-3-en-1-yl]pyrrolidine-2,5-dione with MolForge

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Related Compounds

(4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4-[4-(4-fluoro-3-methylphenyl)-4-oxobutoxy]-6,6-dimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
CID 18644470
(4S,6R)-6-[2-[8-(4-fluoro-3-methylphenyl)-10,10-dimethyl-1,5-dithiaspiro[5.5]undec-8-en-9-yl]ethenyl]-4-hydroxyoxan-2-one
CID 173367264
(4R,6S)-6-[(E)-2-[3-(4-fluoro-3-methylphenyl)-1,5,8,8-tetramethyl-2-bicyclo[3.2.1]oct-2-enyl]ethenyl]-4-hydroxyoxan-2-one
CID 67929109
6-[2-[2-(3,4-difluorophenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
CID 67923659
[3-(4-fluoro-3-methylphenyl)-4-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-5,5-dimethoxycyclohex-3-en-1-yl] benzoate
CID 67901133
N-[2-chloro-4-[5-hydroxy-2-[2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-3,3-dimethylcyclohexen-1-yl]-6-methylphenyl]acetamide
CID 67921468
[4-[(E)-2-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]ethenyl]-3-(4-fluoro-3-methylphenyl)-5,5-dimethylcyclohex-3-en-1-yl] propaneperoxoate
CID 88522855
(4R,6S)-4-hydroxy-6-[(E)-2-[4,4,6,6-tetramethyl-2-(4-methylphenyl)cyclohexen-1-yl]ethenyl]oxan-2-one
CID 67923697
(4S,6R)-6-[2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
CID 67921471
8-(4-fluorophenyl)-9-[2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-3,3,10,10-tetramethylspiro[5.5]undec-8-ene-1,5-dione
CID 67938574
6-[2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
CID 67925933
2-(4-fluoro-3-methylphenyl)-6,6-dimethyl-4-pyrrolidin-1-ylcyclohexene-1-carbaldehyde
CID 15056966

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluoro-3-methylphenyl)-4-[(E)-2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-5,5-dimethylcyclohex-3-en-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[3-(4-fluoro-3-methylphenyl)-4-[(E)-2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-5,5-dimethylcyclohex-3-en-1-yl]pyrrolidine-2,5-dione (CID 88522873) is 1-[3-(4-fluoro-3-methylphenyl)-4-[(E)-2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-5,5-dimethylcyclohex-3-en-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[3-(4-fluoro-3-methylphenyl)-4-[(E)-2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-5,5-dimethylcyclohex-3-en-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[3-(4-fluoro-3-methylphenyl)-4-[(E)-2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-5,5-dimethylcyclohex-3-en-1-yl]pyrrolidine-2,5-dione is Cc1cc(C2=C(/C=C/[C@H]3C[C@H](O)CC(=O)O3)C(C)(C)CC(N3C(=O)CCC3=O)C2)ccc1F.
What is the InChIKey of 1-[3-(4-fluoro-3-methylphenyl)-4-[(E)-2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-5,5-dimethylcyclohex-3-en-1-yl]pyrrolidine-2,5-dione?
The InChIKey is JMKWSJFDOOYXJH-HMFVNXTCSA-N. The full InChI is InChI=1S/C26H30FNO5/c1-15-10-16(4-7-22(15)27)20-11-17(28-23(30)8-9-24(28)31)14-26(2,3)21(20)6-5-19-12-18(29)13-25(32)33-19/h4-7,10,17-19,29H,8-9,11-14H2,1-3H3/b6-5+/t17?,18-,19-/m0/s1.
What are the key properties of 1-[3-(4-fluoro-3-methylphenyl)-4-[(E)-2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-5,5-dimethylcyclohex-3-en-1-yl]pyrrolidine-2,5-dione?
1-[3-(4-fluoro-3-methylphenyl)-4-[(E)-2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-5,5-dimethylcyclohex-3-en-1-yl]pyrrolidine-2,5-dione has a molecular weight of 455.53 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluoro-3-methylphenyl)-4-[(E)-2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-5,5-dimethylcyclohex-3-en-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 88522873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).