(4Z)-1-[2-(4-chlorophenyl)ethyl]-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C29H29ClN2O4 — CID 108707012

IUPAC(4Z)-1-[2-(4-chlorophenyl)ethyl]-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCc3ccc(Cl)cc3)C2c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C29H29ClN2O4/c1-4-36-24-15-9-21(10-16-24)27(33)25-26(20-7-13-23(14-8-20)31(2)3)32(29(35)28(25)34)18-17-19-5-11-22(30)12-6-19/h5-16,26,33H,4,17-18H2,1-3H3/b27-25-
InChIKeyZFWLZIRDOAPOHY-RFBIWTDZSA-N
MW505.01 g/mol
LogP5.47
Rot. Bonds8

About (4Z)-1-[2-(4-chlorophenyl)ethyl]-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

(4Z)-1-[2-(4-chlorophenyl)ethyl]-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 108707012) has the molecular formula C29H29ClN2O4 and a molecular weight of 505.01 g/mol. Its IUPAC name is (4Z)-1-[2-(4-chlorophenyl)ethyl]-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-[2-(4-chlorophenyl)ethyl]-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
PubChem CID108707012
Molecular FormulaC29H29ClN2O4
Molecular Weight505.01 g/mol
Exact Mass504.18
IUPAC Name(4Z)-1-[2-(4-chlorophenyl)ethyl]-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCc3ccc(Cl)cc3)C2c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C29H29ClN2O4/c1-4-36-24-15-9-21(10-16-24)27(33)25-26(20-7-13-23(14-8-20)31(2)3)32(29(35)28(25)34)18-17-19-5-11-22(30)12-6-19/h5-16,26,33H,4,17-18H2,1-3H3/b27-25-
InChIKeyZFWLZIRDOAPOHY-RFBIWTDZSA-N
XLogP5.47
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.01
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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)-5-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione
CID 108694898
(4Z)-1-[2-(4-chlorophenyl)ethyl]-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108707030
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-hydroxyethyl)pyrrolidine-2,3-dione
CID 15995580
(4E)-5-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)pyrrolidine-2,3-dione
CID 44859655
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 1323951
4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3405222
(4Z)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108635662
(4Z)-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
CID 108706881
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108707270
3-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 3141381
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108635442
3-[(2S,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 5445887

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[2-(4-chlorophenyl)ethyl]-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-[2-(4-chlorophenyl)ethyl]-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 108707012) is (4Z)-1-[2-(4-chlorophenyl)ethyl]-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-[2-(4-chlorophenyl)ethyl]-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-[2-(4-chlorophenyl)ethyl]-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCc3ccc(Cl)cc3)C2c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of (4Z)-1-[2-(4-chlorophenyl)ethyl]-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The InChIKey is ZFWLZIRDOAPOHY-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H29ClN2O4/c1-4-36-24-15-9-21(10-16-24)27(33)25-26(20-7-13-23(14-8-20)31(2)3)32(29(35)28(25)34)18-17-19-5-11-22(30)12-6-19/h5-16,26,33H,4,17-18H2,1-3H3/b27-25-.
What are the key properties of (4Z)-1-[2-(4-chlorophenyl)ethyl]-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
(4Z)-1-[2-(4-chlorophenyl)ethyl]-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 505.01 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-[2-(4-chlorophenyl)ethyl]-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108707012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).