(4E)-5-(2,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione

C28H26Cl2N2O4 — CID 18811791

IUPAC(4E)-5-(2,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H26Cl2N2O4/c1-31(2)14-15-32-25(22-13-10-20(29)16-23(22)30)24(27(34)28(32)35)26(33)19-8-11-21(12-9-19)36-17-18-6-4-3-5-7-18/h3-13,16,25,33H,14-15,17H2,1-2H3/b26-24+
InChIKeyWEPNIGMNFJKIFS-SHHOIMCASA-N
MW525.43 g/mol
LogP5.56
Rot. Bonds8

About (4E)-5-(2,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-5-(2,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 18811791) has the molecular formula C28H26Cl2N2O4 and a molecular weight of 525.43 g/mol. Its IUPAC name is (4E)-5-(2,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(2,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID18811791
Molecular FormulaC28H26Cl2N2O4
Molecular Weight525.43 g/mol
Exact Mass524.13
IUPAC Name(4E)-5-(2,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H26Cl2N2O4/c1-31(2)14-15-32-25(22-13-10-20(29)16-23(22)30)24(27(34)28(32)35)26(33)19-8-11-21(12-9-19)36-17-18-6-4-3-5-7-18/h3-13,16,25,33H,14-15,17H2,1-2H3/b26-24+
InChIKeyWEPNIGMNFJKIFS-SHHOIMCASA-N
XLogP5.56
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.43
LogP ≤ 55.56
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

(4E,5R)-5-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
CID 98352781
(4E,5R)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
CID 98353328
(4E)-1-[2-(dimethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 18811766
(4E,5R)-5-(2,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 98287118
(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione
CID 41032485
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 18811739
(4E)-5-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
CID 6192074
(4Z)-5-(2,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6238266
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 6239208
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6170528
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6197412
(4Z)-1-[2-(dimethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 108712811

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(2,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(2,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 18811791) is (4E)-5-(2,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(2,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(2,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione is CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)C1c1ccc(Cl)cc1Cl.
What is the InChIKey of (4E)-5-(2,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is WEPNIGMNFJKIFS-SHHOIMCASA-N. The full InChI is InChI=1S/C28H26Cl2N2O4/c1-31(2)14-15-32-25(22-13-10-20(29)16-23(22)30)24(27(34)28(32)35)26(33)19-8-11-21(12-9-19)36-17-18-6-4-3-5-7-18/h3-13,16,25,33H,14-15,17H2,1-2H3/b26-24+.
What are the key properties of (4E)-5-(2,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione?
(4E)-5-(2,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 525.43 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(2,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 18811791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).