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

C28H26Cl2N2O4 — CID 108698821

IUPAC(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCN(CC)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(Cl)c(Cl)c3)C2c2cccc(OC)c2)cc1
InChIInChI=1S/C28H26Cl2N2O4/c1-4-31(5-2)19-10-12-20(13-11-19)32-25(17-7-6-8-21(15-17)36-3)24(27(34)28(32)35)26(33)18-9-14-22(29)23(30)16-18/h6-16,25,33H,4-5H2,1-3H3/b26-24-
InChIKeyOXOATRMCHIDYFZ-LCUIJRPUSA-N
MW525.43 g/mol
LogP6.47
Rot. Bonds7

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

(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108698821) has the molecular formula C28H26Cl2N2O4 and a molecular weight of 525.43 g/mol. Its IUPAC name is (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108698821
Molecular FormulaC28H26Cl2N2O4
Molecular Weight525.43 g/mol
Exact Mass524.13
IUPAC Name(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCN(CC)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(Cl)c(Cl)c3)C2c2cccc(OC)c2)cc1
InChIInChI=1S/C28H26Cl2N2O4/c1-4-31(5-2)19-10-12-20(13-11-19)32-25(17-7-6-8-21(15-17)36-3)24(27(34)28(32)35)26(33)18-9-14-22(29)23(30)16-18/h6-16,25,33H,4-5H2,1-3H3/b26-24-
InChIKeyOXOATRMCHIDYFZ-LCUIJRPUSA-N
XLogP6.47
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.43
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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)-1-[4-(diethylamino)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698814
(4Z)-1-(4-chlorophenyl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108710691
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108697176
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108710255
(4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698774
(4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698843
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108669902
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108613227
(4E)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108684601
N-[4-[(3Z)-3-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108666768
(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108699430
(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577707

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 108698821) is (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is CCN(CC)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(Cl)c(Cl)c3)C2c2cccc(OC)c2)cc1.
What is the InChIKey of (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is OXOATRMCHIDYFZ-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H26Cl2N2O4/c1-4-31(5-2)19-10-12-20(13-11-19)32-25(17-7-6-8-21(15-17)36-3)24(27(34)28(32)35)26(33)18-9-14-22(29)23(30)16-18/h6-16,25,33H,4-5H2,1-3H3/b26-24-.
What are the key properties of (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 525.43 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108698821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).