(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione

C26H29NO5 — CID 108637037

IUPAC(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)CCO3)C1c1cccc(OCC(C)C)c1
InChIInChI=1S/C26H29NO5/c1-4-11-27-23(18-6-5-7-20(14-18)32-15-16(2)3)22(25(29)26(27)30)24(28)19-8-9-21-17(13-19)10-12-31-21/h5-9,13-14,16,23,28H,4,10-12,15H2,1-3H3/b24-22-
InChIKeyVJPXMIXTIWNZRI-GYHWCHFESA-N
MW435.52 g/mol
LogP4.49
Rot. Bonds7

About (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione

(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione (PubChem CID 108637037) has the molecular formula C26H29NO5 and a molecular weight of 435.52 g/mol. Its IUPAC name is (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione
PubChem CID108637037
Molecular FormulaC26H29NO5
Molecular Weight435.52 g/mol
Exact Mass435.20
IUPAC Name(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)CCO3)C1c1cccc(OCC(C)C)c1
InChIInChI=1S/C26H29NO5/c1-4-11-27-23(18-6-5-7-20(14-18)32-15-16(2)3)22(25(29)26(27)30)24(28)19-8-9-21-17(13-19)10-12-31-21/h5-9,13-14,16,23,28H,4,10-12,15H2,1-3H3/b24-22-
InChIKeyVJPXMIXTIWNZRI-GYHWCHFESA-N
XLogP4.49
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.49
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108694234
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108693973
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108664514
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108694060
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108664355
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108596676
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione
CID 108636989
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-ethoxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108636862
[3-[(3Z)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611357
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108613835
(4Z)-5-(4-chlorophenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108641598
(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-prop-2-enoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108664736

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione (CID 108637037) is (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)CCO3)C1c1cccc(OCC(C)C)c1.
What is the InChIKey of (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione?
The InChIKey is VJPXMIXTIWNZRI-GYHWCHFESA-N. The full InChI is InChI=1S/C26H29NO5/c1-4-11-27-23(18-6-5-7-20(14-18)32-15-16(2)3)22(25(29)26(27)30)24(28)19-8-9-21-17(13-19)10-12-31-21/h5-9,13-14,16,23,28H,4,10-12,15H2,1-3H3/b24-22-.
What are the key properties of (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione?
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione has a molecular weight of 435.52 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108637037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).