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

C30H29ClFNO4 — CID 126842868

IUPAC(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-hexoxy-4-methylphenyl)pyrrolidine-2,3-dione
SMILESCCCCCCOc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)C2c2cccc(F)c2)ccc1C
InChIInChI=1S/C30H29ClFNO4/c1-3-4-5-6-16-37-25-18-24(15-10-19(25)2)33-27(21-8-7-9-23(32)17-21)26(29(35)30(33)36)28(34)20-11-13-22(31)14-12-20/h7-15,17-18,27,34H,3-6,16H2,1-2H3/b28-26+
InChIKeyFAFCEJJJEUFBJJ-BYCLXTJYSA-N
MW522.02 g/mol
LogP7.37
Rot. Bonds9

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

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-hexoxy-4-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 126842868) has the molecular formula C30H29ClFNO4 and a molecular weight of 522.02 g/mol. Its IUPAC name is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-hexoxy-4-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-hexoxy-4-methylphenyl)pyrrolidine-2,3-dione
PubChem CID126842868
Molecular FormulaC30H29ClFNO4
Molecular Weight522.02 g/mol
Exact Mass521.18
IUPAC Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-hexoxy-4-methylphenyl)pyrrolidine-2,3-dione
SMILESCCCCCCOc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)C2c2cccc(F)c2)ccc1C
InChIInChI=1S/C30H29ClFNO4/c1-3-4-5-6-16-37-25-18-24(15-10-19(25)2)33-27(21-8-7-9-23(32)17-21)26(29(35)30(33)36)28(34)20-11-13-22(31)14-12-20/h7-15,17-18,27,34H,3-6,16H2,1-2H3/b28-26+
InChIKeyFAFCEJJJEUFBJJ-BYCLXTJYSA-N
XLogP7.37
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.02
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-hexoxy-4-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-hexoxy-4-methylphenyl)pyrrolidine-2,3-dione (CID 126842868) is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-hexoxy-4-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-hexoxy-4-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-hexoxy-4-methylphenyl)pyrrolidine-2,3-dione is CCCCCCOc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)C2c2cccc(F)c2)ccc1C.
What is the InChIKey of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-hexoxy-4-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is FAFCEJJJEUFBJJ-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H29ClFNO4/c1-3-4-5-6-16-37-25-18-24(15-10-19(25)2)33-27(21-8-7-9-23(32)17-21)26(29(35)30(33)36)28(34)20-11-13-22(31)14-12-20/h7-15,17-18,27,34H,3-6,16H2,1-2H3/b28-26+.
What are the key properties of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-hexoxy-4-methylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-hexoxy-4-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 522.02 g/mol, XLogP of 7.37, 9 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-(3-hexoxy-4-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 126842868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).