(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione

C29H28ClNO4 — CID 108714538

IUPAC(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione
SMILESCc1cccc(C2/C(=C(/O)c3cccc(Cl)c3)C(=O)C(=O)N2Cc2ccc(OCC(C)C)cc2)c1
InChIInChI=1S/C29H28ClNO4/c1-18(2)17-35-24-12-10-20(11-13-24)16-31-26(21-7-4-6-19(3)14-21)25(28(33)29(31)34)27(32)22-8-5-9-23(30)15-22/h4-15,18,26,32H,16-17H2,1-3H3/b27-25-
InChIKeyFFYCARGEDRWLNY-RFBIWTDZSA-N
MW490.00 g/mol
LogP6.31
Rot. Bonds7

About (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione

(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione (PubChem CID 108714538) has the molecular formula C29H28ClNO4 and a molecular weight of 490.00 g/mol. Its IUPAC name is (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione
PubChem CID108714538
Molecular FormulaC29H28ClNO4
Molecular Weight490.00 g/mol
Exact Mass489.17
IUPAC Name(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione
SMILESCc1cccc(C2/C(=C(/O)c3cccc(Cl)c3)C(=O)C(=O)N2Cc2ccc(OCC(C)C)cc2)c1
InChIInChI=1S/C29H28ClNO4/c1-18(2)17-35-24-12-10-20(11-13-24)16-31-26(21-7-4-6-19(3)14-21)25(28(33)29(31)34)27(32)22-8-5-9-23(30)15-22/h4-15,18,26,32H,16-17H2,1-3H3/b27-25-
InChIKeyFFYCARGEDRWLNY-RFBIWTDZSA-N
XLogP6.31
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.00
LogP ≤ 56.31
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

(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108585027
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methylphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione
CID 108714524
(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108620110
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108676180
propyl 4-[[(3E)-3-[(3-chlorophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108713494
4-[[(3E)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
CID 108689555
(5S)-5-(3-chlorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 41079685
(4Z)-5-(3-chlorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 6238031
(4E,5S)-5-(3-chlorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 98380096
(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108620197
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584936
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108695146

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione (CID 108714538) is (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione is Cc1cccc(C2/C(=C(/O)c3cccc(Cl)c3)C(=O)C(=O)N2Cc2ccc(OCC(C)C)cc2)c1.
What is the InChIKey of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione?
The InChIKey is FFYCARGEDRWLNY-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H28ClNO4/c1-18(2)17-35-24-12-10-20(11-13-24)16-31-26(21-7-4-6-19(3)14-21)25(28(33)29(31)34)27(32)22-8-5-9-23(30)15-22/h4-15,18,26,32H,16-17H2,1-3H3/b27-25-.
What are the key properties of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione?
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione has a molecular weight of 490.00 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108714538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).