(4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione

C26H30FNO5 — CID 108644501

IUPAC(4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2\C(=O)C(=O)N(CCOC(C)C)C2c2ccccc2F)ccc1OC(C)C
InChIInChI=1S/C26H30FNO5/c1-15(2)32-13-12-28-23(19-8-6-7-9-20(19)27)22(25(30)26(28)31)24(29)18-10-11-21(17(5)14-18)33-16(3)4/h6-11,14-16,23,29H,12-13H2,1-5H3/b24-22+
InChIKeyLLAIEGZQHRNVEK-ZNTNEXAZSA-N
MW455.53 g/mol
LogP4.77
Rot. Bonds8

About (4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione

(4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione (PubChem CID 108644501) has the molecular formula C26H30FNO5 and a molecular weight of 455.53 g/mol. Its IUPAC name is (4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
PubChem CID108644501
Molecular FormulaC26H30FNO5
Molecular Weight455.53 g/mol
Exact Mass455.21
IUPAC Name(4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2\C(=O)C(=O)N(CCOC(C)C)C2c2ccccc2F)ccc1OC(C)C
InChIInChI=1S/C26H30FNO5/c1-15(2)32-13-12-28-23(19-8-6-7-9-20(19)27)22(25(30)26(28)31)24(29)18-10-11-21(17(5)14-18)33-16(3)4/h6-11,14-16,23,29H,12-13H2,1-5H3/b24-22+
InChIKeyLLAIEGZQHRNVEK-ZNTNEXAZSA-N
XLogP4.77
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 54.77
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)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108603181
(4Z)-5-(2-fluorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108644450
(4E)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108614227
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108644439
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108650514
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108644416
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108580846
(4Z)-5-(2-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108644449
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108652447
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108585918
(4E)-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108603103
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108620908

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione (CID 108644501) is (4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione is Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCOC(C)C)C2c2ccccc2F)ccc1OC(C)C.
What is the InChIKey of (4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
The InChIKey is LLAIEGZQHRNVEK-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H30FNO5/c1-15(2)32-13-12-28-23(19-8-6-7-9-20(19)27)22(25(30)26(28)31)24(29)18-10-11-21(17(5)14-18)33-16(3)4/h6-11,14-16,23,29H,12-13H2,1-5H3/b24-22+.
What are the key properties of (4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione has a molecular weight of 455.53 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108644501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).