(4Z)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione

C27H32ClNO4 — CID 108691553

IUPAC(4Z)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
SMILESCC(C)OCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)cc2)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H32ClNO4/c1-17(2)33-16-6-15-29-23(18-7-11-20(12-8-18)27(3,4)5)22(25(31)26(29)32)24(30)19-9-13-21(28)14-10-19/h7-14,17,23,30H,6,15-16H2,1-5H3/b24-22-
InChIKeyZWBIYZPAEWTGCY-GYHWCHFESA-N
MW470.01 g/mol
LogP5.87
Rot. Bonds7

About (4Z)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione

(4Z)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione (PubChem CID 108691553) has the molecular formula C27H32ClNO4 and a molecular weight of 470.01 g/mol. Its IUPAC name is (4Z)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
PubChem CID108691553
Molecular FormulaC27H32ClNO4
Molecular Weight470.01 g/mol
Exact Mass469.20
IUPAC Name(4Z)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
SMILESCC(C)OCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)cc2)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H32ClNO4/c1-17(2)33-16-6-15-29-23(18-7-11-20(12-8-18)27(3,4)5)22(25(31)26(29)32)24(30)19-9-13-21(28)14-10-19/h7-14,17,23,30H,6,15-16H2,1-5H3/b24-22-
InChIKeyZWBIYZPAEWTGCY-GYHWCHFESA-N
XLogP5.87
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.01
LogP ≤ 55.87
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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Related Compounds

(4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108691533
(4Z)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108599887
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 124605787
5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 3646308
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108599936
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 124605581
(4E)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]pyrrolidine-2,3-dione
CID 6088968
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108691514
(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108691507
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108578456
(4Z)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 102565275
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108599927

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione (CID 108691553) is (4Z)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione is CC(C)OCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)cc2)C1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4Z)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?
The InChIKey is ZWBIYZPAEWTGCY-GYHWCHFESA-N. The full InChI is InChI=1S/C27H32ClNO4/c1-17(2)33-16-6-15-29-23(18-7-11-20(12-8-18)27(3,4)5)22(25(31)26(29)32)24(30)19-9-13-21(28)14-10-19/h7-14,17,23,30H,6,15-16H2,1-5H3/b24-22-.
What are the key properties of (4Z)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?
(4Z)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione has a molecular weight of 470.01 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108691553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).