(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-ethylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione

C25H27NO6 — CID 108649133

IUPAC(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-ethylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(C2/C(=C(/O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2CCOC(C)C)cc1
InChIInChI=1S/C25H27NO6/c1-4-16-5-7-17(8-6-16)22-21(24(28)25(29)26(22)11-12-30-15(2)3)23(27)18-9-10-19-20(13-18)32-14-31-19/h5-10,13,15,22,27H,4,11-12,14H2,1-3H3/b23-21-
InChIKeySYCUVYGPRYICEZ-LNVKXUELSA-N
MW437.49 g/mol
LogP3.82
Rot. Bonds7

About (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-ethylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione

(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-ethylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione (PubChem CID 108649133) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-ethylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-ethylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
PubChem CID108649133
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Name(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-ethylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(C2/C(=C(/O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2CCOC(C)C)cc1
InChIInChI=1S/C25H27NO6/c1-4-16-5-7-17(8-6-16)22-21(24(28)25(29)26(22)11-12-30-15(2)3)23(27)18-9-10-19-20(13-18)32-14-31-19/h5-10,13,15,22,27H,4,11-12,14H2,1-3H3/b23-21-
InChIKeySYCUVYGPRYICEZ-LNVKXUELSA-N
XLogP3.82
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108616305
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-phenyl-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108637866
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-propan-2-yloxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108601982
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108616257
(4Z)-5-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108649138
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108616270
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108621395
(4Z)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108649143
(4Z)-5-(4-ethylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108649124
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108588772
(5R)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 41064790
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 6131620

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-ethylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-ethylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione (CID 108649133) is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-ethylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-ethylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-ethylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione is CCc1ccc(C2/C(=C(/O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2CCOC(C)C)cc1.
What is the InChIKey of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-ethylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
The InChIKey is SYCUVYGPRYICEZ-LNVKXUELSA-N. The full InChI is InChI=1S/C25H27NO6/c1-4-16-5-7-17(8-6-16)22-21(24(28)25(29)26(22)11-12-30-15(2)3)23(27)18-9-10-19-20(13-18)32-14-31-19/h5-10,13,15,22,27H,4,11-12,14H2,1-3H3/b23-21-.
What are the key properties of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-ethylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-ethylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione has a molecular weight of 437.49 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-ethylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108649133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).