(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione

C30H28ClNO5 — CID 6169636

IUPAC(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCc2ccccc2)cc1OCC
InChIInChI=1S/C30H28ClNO5/c1-3-18-37-24-15-12-22(19-25(24)36-4-2)27-26(28(33)21-10-13-23(31)14-11-21)29(34)30(35)32(27)17-16-20-8-6-5-7-9-20/h3,5-15,19,27,33H,1,4,16-18H2,2H3/b28-26+
InChIKeyMZJMYGWGCGZSOZ-BYCLXTJYSA-N
MW518.01 g/mol
LogP5.97
Rot. Bonds10

About (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione (PubChem CID 6169636) has the molecular formula C30H28ClNO5 and a molecular weight of 518.01 g/mol. Its IUPAC name is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
PubChem CID6169636
Molecular FormulaC30H28ClNO5
Molecular Weight518.01 g/mol
Exact Mass517.17
IUPAC Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCc2ccccc2)cc1OCC
InChIInChI=1S/C30H28ClNO5/c1-3-18-37-24-15-12-22(19-25(24)36-4-2)27-26(28(33)21-10-13-23(31)14-11-21)29(34)30(35)32(27)17-16-20-8-6-5-7-9-20/h3,5-15,19,27,33H,1,4,16-18H2,2H3/b28-26+
InChIKeyMZJMYGWGCGZSOZ-BYCLXTJYSA-N
XLogP5.97
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.01
LogP ≤ 55.97
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 4631692
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-propoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 6169491
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 6170224
(4E)-1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-diethoxyphenyl)pyrrolidine-2,3-dione
CID 6169315
(4E)-1-benzyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 6118961
1-benzyl-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3413873
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 4631860
5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3470031
5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 4658860
1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 3379649
(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6118888
(4E)-1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6170077

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione (CID 6169636) is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is C=CCOc1ccc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCc2ccccc2)cc1OCC.
What is the InChIKey of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The InChIKey is MZJMYGWGCGZSOZ-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H28ClNO5/c1-3-18-37-24-15-12-22(19-25(24)36-4-2)27-26(28(33)21-10-13-23(31)14-11-21)29(34)30(35)32(27)17-16-20-8-6-5-7-9-20/h3,5-15,19,27,33H,1,4,16-18H2,2H3/b28-26+.
What are the key properties of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione has a molecular weight of 518.01 g/mol, XLogP of 5.97, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6169636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).