(4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione

C28H25F2NO4 — CID 108606456

IUPAC(4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)c(F)c3)C2c2ccccc2C)cc1C(C)C
InChIInChI=1S/C28H25F2NO4/c1-15(2)20-13-17(9-12-23(20)35-4)26(32)24-25(19-8-6-5-7-16(19)3)31(28(34)27(24)33)18-10-11-21(29)22(30)14-18/h5-15,25,32H,1-4H3/b26-24+
InChIKeyXAZSBMMYMAAIIA-SHHOIMCASA-N
MW477.51 g/mol
LogP6.03
Rot. Bonds5

About (4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione

(4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108606456) has the molecular formula C28H25F2NO4 and a molecular weight of 477.51 g/mol. Its IUPAC name is (4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108606456
Molecular FormulaC28H25F2NO4
Molecular Weight477.51 g/mol
Exact Mass477.18
IUPAC Name(4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)c(F)c3)C2c2ccccc2C)cc1C(C)C
InChIInChI=1S/C28H25F2NO4/c1-15(2)20-13-17(9-12-23(20)35-4)26(32)24-25(19-8-6-5-7-16(19)3)31(28(34)27(24)33)18-10-11-21(29)22(30)14-18/h5-15,25,32H,1-4H3/b26-24+
InChIKeyXAZSBMMYMAAIIA-SHHOIMCASA-N
XLogP6.03
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.51
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606441
(4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606282
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108645068
(4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606513
(4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108651033
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108684792
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108650686
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606535
(4E)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606574
(4E)-1-(3-chloro-4-methoxyphenyl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108680411
(4E)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606369
(4Z)-1-(3-fluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618528

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108606456) is (4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)c(F)c3)C2c2ccccc2C)cc1C(C)C.
What is the InChIKey of (4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is XAZSBMMYMAAIIA-SHHOIMCASA-N. The full InChI is InChI=1S/C28H25F2NO4/c1-15(2)20-13-17(9-12-23(20)35-4)26(32)24-25(19-8-6-5-7-16(19)3)31(28(34)27(24)33)18-10-11-21(29)22(30)14-18/h5-15,25,32H,1-4H3/b26-24+.
What are the key properties of (4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
(4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 477.51 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108606456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).