(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(2-phenylmethoxyphenyl)pyrrolidine-2,3-dione

C30H21ClFNO4 — CID 126842863

IUPAC(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(2-phenylmethoxyphenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccccc2OCc2ccccc2)C(c2cccc(F)c2)/C1=C(\O)c1ccc(Cl)cc1
InChIInChI=1S/C30H21ClFNO4/c31-22-15-13-20(14-16-22)28(34)26-27(21-9-6-10-23(32)17-21)33(30(36)29(26)35)24-11-4-5-12-25(24)37-18-19-7-2-1-3-8-19/h1-17,27,34H,18H2/b28-26+
InChIKeyICXQUVYSJBTMEF-BYCLXTJYSA-N
MW513.95 g/mol
LogP6.68
Rot. Bonds6

About (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(2-phenylmethoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(2-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 126842863) has the molecular formula C30H21ClFNO4 and a molecular weight of 513.95 g/mol. Its IUPAC name is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(2-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(2-phenylmethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID126842863
Molecular FormulaC30H21ClFNO4
Molecular Weight513.95 g/mol
Exact Mass513.11
IUPAC Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(2-phenylmethoxyphenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccccc2OCc2ccccc2)C(c2cccc(F)c2)/C1=C(\O)c1ccc(Cl)cc1
InChIInChI=1S/C30H21ClFNO4/c31-22-15-13-20(14-16-22)28(34)26-27(21-9-6-10-23(32)17-21)33(30(36)29(26)35)24-11-4-5-12-25(24)37-18-19-7-2-1-3-8-19/h1-17,27,34H,18H2/b28-26+
InChIKeyICXQUVYSJBTMEF-BYCLXTJYSA-N
XLogP6.68
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.95
LogP ≤ 56.68
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-chloro-4-methoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione
CID 126842864
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-hexoxyphenyl)pyrrolidine-2,3-dione
CID 126842867
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-hexoxy-4-methylphenyl)pyrrolidine-2,3-dione
CID 126842868
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-[4-[2-(3-methoxyphenyl)ethyl]phenyl]pyrrolidine-2,3-dione
CID 126842875
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 126842882
(4-{3-[(4-chlorophenyl)carbonyl]-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}phenoxy)acetic acid
CID 5292737
4-[(4-Chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 4254787
(4-{3-[(4-chlorophenyl)carbonyl]-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}phenoxy)acetic acid
CID 5292738
1-(4-ethoxyphenyl)-5-(4-fluorophenyl)-3-hydroxy-4-(phenylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one
CID 5336867
4-[(4-chlorophenyl)carbonyl]-5-(4-fluorophenyl)-3-hydroxy-1-(4-methoxyphenyl)-1,5-dihydro-2H-pyrrol-2-one
CID 5348799
2-[4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]phenoxy]acetic acid
CID 5810902
(4E)-4-[(4-chlorophenyl)(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6049623

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(2-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(2-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 126842863) is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(2-phenylmethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(2-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(2-phenylmethoxyphenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2ccccc2OCc2ccccc2)C(c2cccc(F)c2)/C1=C(\O)c1ccc(Cl)cc1.
What is the InChIKey of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(2-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is ICXQUVYSJBTMEF-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H21ClFNO4/c31-22-15-13-20(14-16-22)28(34)26-27(21-9-6-10-23(32)17-21)33(30(36)29(26)35)24-11-4-5-12-25(24)37-18-19-7-2-1-3-8-19/h1-17,27,34H,18H2/b28-26+.
What are the key properties of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(2-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(2-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 513.95 g/mol, XLogP of 6.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(2-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 126842863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).