(4Z)-1-(4-chlorophenyl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

C28H27ClN2O4 — CID 108710691

IUPAC(4Z)-1-(4-chlorophenyl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCN(CC)c1ccc(C2/C(=C(/O)c3cccc(OC)c3)C(=O)C(=O)N2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H27ClN2O4/c1-4-30(5-2)21-13-9-18(10-14-21)25-24(26(32)19-7-6-8-23(17-19)35-3)27(33)28(34)31(25)22-15-11-20(29)12-16-22/h6-17,25,32H,4-5H2,1-3H3/b26-24-
InChIKeyZTQNDSPUBBGZQW-LCUIJRPUSA-N
MW490.99 g/mol
LogP5.82
Rot. Bonds7

About (4Z)-1-(4-chlorophenyl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

(4Z)-1-(4-chlorophenyl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108710691) has the molecular formula C28H27ClN2O4 and a molecular weight of 490.99 g/mol. Its IUPAC name is (4Z)-1-(4-chlorophenyl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(4-chlorophenyl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108710691
Molecular FormulaC28H27ClN2O4
Molecular Weight490.99 g/mol
Exact Mass490.17
IUPAC Name(4Z)-1-(4-chlorophenyl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCN(CC)c1ccc(C2/C(=C(/O)c3cccc(OC)c3)C(=O)C(=O)N2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H27ClN2O4/c1-4-30(5-2)21-13-9-18(10-14-21)25-24(26(32)19-7-6-8-23(17-19)35-3)27(33)28(34)31(25)22-15-11-20(29)12-16-22/h6-17,25,32H,4-5H2,1-3H3/b26-24-
InChIKeyZTQNDSPUBBGZQW-LCUIJRPUSA-N
XLogP5.82
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.99
LogP ≤ 55.82
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-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698821
(4E)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108684601
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108710244
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108697176
(4Z)-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108668857
(4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698814
(4E)-1-(4-chlorophenyl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108710665
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108710254
(4Z)-5-[4-(diethylamino)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108709785
(4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108697236
(4E)-1-(3,5-dichlorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108669149
(4Z)-5-(4-ethylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108649208

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(4-chlorophenyl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(4-chlorophenyl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 108710691) is (4Z)-1-(4-chlorophenyl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(4-chlorophenyl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(4-chlorophenyl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCN(CC)c1ccc(C2/C(=C(/O)c3cccc(OC)c3)C(=O)C(=O)N2c2ccc(Cl)cc2)cc1.
What is the InChIKey of (4Z)-1-(4-chlorophenyl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is ZTQNDSPUBBGZQW-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H27ClN2O4/c1-4-30(5-2)21-13-9-18(10-14-21)25-24(26(32)19-7-6-8-23(17-19)35-3)27(33)28(34)31(25)22-15-11-20(29)12-16-22/h6-17,25,32H,4-5H2,1-3H3/b26-24-.
What are the key properties of (4Z)-1-(4-chlorophenyl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
(4Z)-1-(4-chlorophenyl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 490.99 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(4-chlorophenyl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108710691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).