(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione

C29H29NO5 — CID 108576423

IUPAC(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(/O)c3cccc(OCC(C)C)c3)C(=O)C(=O)N2c2ccccc2C)cc1
InChIInChI=1S/C29H29NO5/c1-18(2)17-35-23-10-7-9-21(16-23)27(31)25-26(20-12-14-22(34-4)15-13-20)30(29(33)28(25)32)24-11-6-5-8-19(24)3/h5-16,18,26,31H,17H2,1-4H3/b27-25-
InChIKeyBMEICYGRSIVOKJ-RFBIWTDZSA-N
MW471.55 g/mol
LogP5.66
Rot. Bonds7

About (4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione

(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108576423) has the molecular formula C29H29NO5 and a molecular weight of 471.55 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108576423
Molecular FormulaC29H29NO5
Molecular Weight471.55 g/mol
Exact Mass471.20
IUPAC Name(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(/O)c3cccc(OCC(C)C)c3)C(=O)C(=O)N2c2ccccc2C)cc1
InChIInChI=1S/C29H29NO5/c1-18(2)17-35-23-10-7-9-21(16-23)27(31)25-26(20-12-14-22(34-4)15-13-20)30(29(33)28(25)32)24-11-6-5-8-19(24)3/h5-16,18,26,31H,17H2,1-4H3/b27-25-
InChIKeyBMEICYGRSIVOKJ-RFBIWTDZSA-N
XLogP5.66
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.55
LogP ≤ 55.66
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

(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108579635
(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606089
(4E)-1-(2,4-dimethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633725
4-[(3E)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 108697784
(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(3-methylphenyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108671811
(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108659184
(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108612534
(4E)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576025
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108581171
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(2-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639536
(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-phenyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633203
(4E)-1-(2,5-difluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108639708

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108576423) is (4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(/O)c3cccc(OCC(C)C)c3)C(=O)C(=O)N2c2ccccc2C)cc1.
What is the InChIKey of (4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is BMEICYGRSIVOKJ-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H29NO5/c1-18(2)17-35-23-10-7-9-21(16-23)27(31)25-26(20-12-14-22(34-4)15-13-20)30(29(33)28(25)32)24-11-6-5-8-19(24)3/h5-16,18,26,31H,17H2,1-4H3/b27-25-.
What are the key properties of (4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 471.55 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108576423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).