(4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione

C27H24ClNO4 — CID 108598813

IUPAC(4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCc1ccc(Cl)cc1N1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)C1c1ccccc1
InChIInChI=1S/C27H24ClNO4/c1-16(2)33-21-13-10-19(11-14-21)25(30)23-24(18-7-5-4-6-8-18)29(27(32)26(23)31)22-15-20(28)12-9-17(22)3/h4-16,24,30H,1-3H3/b25-23+
InChIKeyTVYVFSZOWMFKFY-WJTDDFOZSA-N
MW461.95 g/mol
LogP6.06
Rot. Bonds5

About (4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione

(4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 108598813) has the molecular formula C27H24ClNO4 and a molecular weight of 461.95 g/mol. Its IUPAC name is (4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID108598813
Molecular FormulaC27H24ClNO4
Molecular Weight461.95 g/mol
Exact Mass461.14
IUPAC Name(4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCc1ccc(Cl)cc1N1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)C1c1ccccc1
InChIInChI=1S/C27H24ClNO4/c1-16(2)33-21-13-10-19(11-14-21)25(30)23-24(18-7-5-4-6-8-18)29(27(32)26(23)31)22-15-20(28)12-9-17(22)3/h4-16,24,30H,1-3H3/b25-23+
InChIKeyTVYVFSZOWMFKFY-WJTDDFOZSA-N
XLogP6.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.95
LogP ≤ 56.06
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)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639571
(4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598770
(4E)-1-(5-chloro-2-methylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598809
(4Z)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598769
(4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593416
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-phenyl-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108599140
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(2-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639536
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 6313013
5-(4-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione
CID 4750745
(5S)-5-(3-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 1323876
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5-chloro-2-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108598820
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108665942

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione (CID 108598813) is (4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione is Cc1ccc(Cl)cc1N1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)C1c1ccccc1.
What is the InChIKey of (4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is TVYVFSZOWMFKFY-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H24ClNO4/c1-16(2)33-21-13-10-19(11-14-21)25(30)23-24(18-7-5-4-6-8-18)29(27(32)26(23)31)22-15-20(28)12-9-17(22)3/h4-16,24,30H,1-3H3/b25-23+.
What are the key properties of (4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
(4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 461.95 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108598813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).