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

C28H26ClNO5 — CID 108699071

IUPAC(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
SMILESCOc1cccc(C2/C(=C(/O)c3cccc(Cl)c3)C(=O)C(=O)N2c2ccc(OCC(C)C)cc2)c1
InChIInChI=1S/C28H26ClNO5/c1-17(2)16-35-22-12-10-21(11-13-22)30-25(18-6-5-9-23(15-18)34-3)24(27(32)28(30)33)26(31)19-7-4-8-20(29)14-19/h4-15,17,25,31H,16H2,1-3H3/b26-24-
InChIKeyCIHFPNMQUWEFDU-LCUIJRPUSA-N
MW491.97 g/mol
LogP6.01
Rot. Bonds7

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

(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 108699071) has the molecular formula C28H26ClNO5 and a molecular weight of 491.97 g/mol. Its IUPAC name is (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
PubChem CID108699071
Molecular FormulaC28H26ClNO5
Molecular Weight491.97 g/mol
Exact Mass491.15
IUPAC Name(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
SMILESCOc1cccc(C2/C(=C(/O)c3cccc(Cl)c3)C(=O)C(=O)N2c2ccc(OCC(C)C)cc2)c1
InChIInChI=1S/C28H26ClNO5/c1-17(2)16-35-22-12-10-21(11-13-22)30-25(18-6-5-9-23(15-18)34-3)24(27(32)28(30)33)26(31)19-7-4-8-20(29)14-19/h4-15,17,25,31H,16H2,1-3H3/b26-24-
InChIKeyCIHFPNMQUWEFDU-LCUIJRPUSA-N
XLogP6.01
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.97
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108697889
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108699084
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108699090
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108676180
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577348
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108699059
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108699063
ethyl 4-[(3E)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108699260
(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108577276
(4Z)-5-(3-ethoxyphenyl)-1-(4-ethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108675934
(4E)-1-(3-chlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605167
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108699037

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione (CID 108699071) is (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione is COc1cccc(C2/C(=C(/O)c3cccc(Cl)c3)C(=O)C(=O)N2c2ccc(OCC(C)C)cc2)c1.
What is the InChIKey of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?
The InChIKey is CIHFPNMQUWEFDU-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H26ClNO5/c1-17(2)16-35-22-12-10-21(11-13-22)30-25(18-6-5-9-23(15-18)34-3)24(27(32)28(30)33)26(31)19-7-4-8-20(29)14-19/h4-15,17,25,31H,16H2,1-3H3/b26-24-.
What are the key properties of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 491.97 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108699071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).