(4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione

C29H33NO5 — CID 6011897

IUPAC(4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CC3CCCO3)C2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C29H33NO5/c1-5-16-34-22-14-10-20(11-15-22)26(31)24-25(19-8-12-21(13-9-19)29(2,3)4)30(28(33)27(24)32)18-23-7-6-17-35-23/h5,8-15,23,25,31H,1,6-7,16-18H2,2-4H3/b26-24+
InChIKeyUMFRSBOVFBOKIU-SHHOIMCASA-N
MW475.59 g/mol
LogP5.15
Rot. Bonds7

About (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione

(4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 6011897) has the molecular formula C29H33NO5 and a molecular weight of 475.59 g/mol. Its IUPAC name is (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID6011897
Molecular FormulaC29H33NO5
Molecular Weight475.59 g/mol
Exact Mass475.24
IUPAC Name(4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CC3CCCO3)C2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C29H33NO5/c1-5-16-34-22-14-10-20(11-15-22)26(31)24-25(19-8-12-21(13-9-19)29(2,3)4)30(28(33)27(24)32)18-23-7-6-17-35-23/h5,8-15,23,25,31H,1,6-7,16-18H2,2-4H3/b26-24+
InChIKeyUMFRSBOVFBOKIU-SHHOIMCASA-N
XLogP5.15
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(4-methylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 27302861
(5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(4-methylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 27302863
(5S)-5-(4-ethylphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 27303185
(5R)-5-(4-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 27302553
(5S)-5-(4-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 27302551
(5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 6995120
(4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 98338345
(5R)-5-(3-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 27303191
(5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 40995391
(5R)-5-(4-tert-butylphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 27308728
(5S)-5-(4-tert-butylphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 27308725
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1125655

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione (CID 6011897) is (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CC3CCCO3)C2c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is UMFRSBOVFBOKIU-SHHOIMCASA-N. The full InChI is InChI=1S/C29H33NO5/c1-5-16-34-22-14-10-20(11-15-22)26(31)24-25(19-8-12-21(13-9-19)29(2,3)4)30(28(33)27(24)32)18-23-7-6-17-35-23/h5,8-15,23,25,31H,1,6-7,16-18H2,2-4H3/b26-24+.
What are the key properties of (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
(4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 475.59 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6011897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).