(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

C33H31NO6 — CID 108702944

IUPAC(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
SMILESCC(C)COc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccco3)C2c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C33H31NO6/c1-22(2)20-39-26-16-12-25(13-17-26)31(35)29-30(34(33(37)32(29)36)19-28-9-6-18-38-28)24-10-14-27(15-11-24)40-21-23-7-4-3-5-8-23/h3-18,22,30,35H,19-21H2,1-2H3/b31-29-
InChIKeyKNKSYORYDRUQJU-YCNYHXFESA-N
MW537.61 g/mol
LogP6.52
Rot. Bonds10

About (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108702944) has the molecular formula C33H31NO6 and a molecular weight of 537.61 g/mol. Its IUPAC name is (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108702944
Molecular FormulaC33H31NO6
Molecular Weight537.61 g/mol
Exact Mass537.22
IUPAC Name(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
SMILESCC(C)COc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccco3)C2c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C33H31NO6/c1-22(2)20-39-26-16-12-25(13-17-26)31(35)29-30(34(33(37)32(29)36)19-28-9-6-18-38-28)24-10-14-27(15-11-24)40-21-23-7-4-3-5-8-23/h3-18,22,30,35H,19-21H2,1-2H3/b31-29-
InChIKeyKNKSYORYDRUQJU-YCNYHXFESA-N
XLogP6.52
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.61
LogP ≤ 56.52
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

(4E)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6120865
(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 108702943
4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 4257071
(5R)-1-(furan-2-ylmethyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 41079596
(4E,5R)-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 98386331
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 108702954
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 108702952
(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612376
4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 4631387
(4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6120189
(4E,5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6997912
(4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 98345765

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 108702944) is (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is CC(C)COc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccco3)C2c2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is KNKSYORYDRUQJU-YCNYHXFESA-N. The full InChI is InChI=1S/C33H31NO6/c1-22(2)20-39-26-16-12-25(13-17-26)31(35)29-30(34(33(37)32(29)36)19-28-9-6-18-38-28)24-10-14-27(15-11-24)40-21-23-7-4-3-5-8-23/h3-18,22,30,35H,19-21H2,1-2H3/b31-29-.
What are the key properties of (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 537.61 g/mol, XLogP of 6.52, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108702944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).