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

C29H29FN2O4 — CID 108711252

IUPAC(4Z)-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCN(CC)c1ccc(C2/C(=C(/O)c3ccccc3OC)C(=O)C(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C29H29FN2O4/c1-4-31(5-2)22-16-12-20(13-17-22)26-25(27(33)23-8-6-7-9-24(23)36-3)28(34)29(35)32(26)18-19-10-14-21(30)15-11-19/h6-17,26,33H,4-5,18H2,1-3H3/b27-25-
InChIKeyUAWHWAFAFSBFDC-RFBIWTDZSA-N
MW488.56 g/mol
LogP5.30
Rot. Bonds8

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

(4Z)-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108711252) has the molecular formula C29H29FN2O4 and a molecular weight of 488.56 g/mol. Its IUPAC name is (4Z)-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108711252
Molecular FormulaC29H29FN2O4
Molecular Weight488.56 g/mol
Exact Mass488.21
IUPAC Name(4Z)-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCN(CC)c1ccc(C2/C(=C(/O)c3ccccc3OC)C(=O)C(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C29H29FN2O4/c1-4-31(5-2)22-16-12-20(13-17-22)26-25(27(33)23-8-6-7-9-24(23)36-3)28(34)29(35)32(26)18-19-10-14-21(30)15-11-19/h6-17,26,33H,4-5,18H2,1-3H3/b27-25-
InChIKeyUAWHWAFAFSBFDC-RFBIWTDZSA-N
XLogP5.30
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.56
LogP ≤ 55.30
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

(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione
CID 108711284
(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108694248
(4Z)-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108711317
(4Z)-5-[4-(diethylamino)phenyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione
CID 108711278
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108640915
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione
CID 108601776
(4Z)-1-[2-(4-chlorophenyl)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108694936
(4E)-5-(4-tert-butylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione
CID 108691679
ethyl 4-[[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108708165
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione
CID 108711260
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108690962
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108640154

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 108711252) is (4Z)-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCN(CC)c1ccc(C2/C(=C(/O)c3ccccc3OC)C(=O)C(=O)N2Cc2ccc(F)cc2)cc1.
What is the InChIKey of (4Z)-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is UAWHWAFAFSBFDC-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H29FN2O4/c1-4-31(5-2)22-16-12-20(13-17-22)26-25(27(33)23-8-6-7-9-24(23)36-3)28(34)29(35)32(26)18-19-10-14-21(30)15-11-19/h6-17,26,33H,4-5,18H2,1-3H3/b27-25-.
What are the key properties of (4Z)-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
(4Z)-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 488.56 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108711252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).