(4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

C26H21ClFNO4 — CID 108690726

IUPAC(4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2/C(=O)C(=O)N(CCc3ccc(Cl)cc3)C2c2ccc(O)cc2)ccc1F
InChIInChI=1S/C26H21ClFNO4/c1-15-14-18(6-11-21(15)28)24(31)22-23(17-4-9-20(30)10-5-17)29(26(33)25(22)32)13-12-16-2-7-19(27)8-3-16/h2-11,14,23,30-31H,12-13H2,1H3/b24-22-
InChIKeyBVAYKHPKPBZWMN-GYHWCHFESA-N
MW465.91 g/mol
LogP5.16
Rot. Bonds5

About (4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

(4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108690726) has the molecular formula C26H21ClFNO4 and a molecular weight of 465.91 g/mol. Its IUPAC name is (4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108690726
Molecular FormulaC26H21ClFNO4
Molecular Weight465.91 g/mol
Exact Mass465.11
IUPAC Name(4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2/C(=O)C(=O)N(CCc3ccc(Cl)cc3)C2c2ccc(O)cc2)ccc1F
InChIInChI=1S/C26H21ClFNO4/c1-15-14-18(6-11-21(15)28)24(31)22-23(17-4-9-20(30)10-5-17)29(26(33)25(22)32)13-12-16-2-7-19(27)8-3-16/h2-11,14,23,30-31H,12-13H2,1H3/b24-22-
InChIKeyBVAYKHPKPBZWMN-GYHWCHFESA-N
XLogP5.16
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.91
LogP ≤ 55.16
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108690726) is (4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is Cc1cc(/C(O)=C2/C(=O)C(=O)N(CCc3ccc(Cl)cc3)C2c2ccc(O)cc2)ccc1F.
What is the InChIKey of (4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is BVAYKHPKPBZWMN-GYHWCHFESA-N. The full InChI is InChI=1S/C26H21ClFNO4/c1-15-14-18(6-11-21(15)28)24(31)22-23(17-4-9-20(30)10-5-17)29(26(33)25(22)32)13-12-16-2-7-19(27)8-3-16/h2-11,14,23,30-31H,12-13H2,1H3/b24-22-.
What are the key properties of (4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
(4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 465.91 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108690726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).