(4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C29H27ClFNO3 — CID 108718808

IUPAC(4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C)c(Cl)c3)C2c2ccc(C(C)(C)C)cc2)ccc1F
InChIInChI=1S/C29H27ClFNO3/c1-16-6-12-21(15-22(16)30)32-25(18-7-10-20(11-8-18)29(3,4)5)24(27(34)28(32)35)26(33)19-9-13-23(31)17(2)14-19/h6-15,25,33H,1-5H3/b26-24+
InChIKeyBLERLCQBRPLXAO-SHHOIMCASA-N
MW491.99 g/mol
LogP7.02
Rot. Bonds3

About (4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

(4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 108718808) has the molecular formula C29H27ClFNO3 and a molecular weight of 491.99 g/mol. Its IUPAC name is (4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
PubChem CID108718808
Molecular FormulaC29H27ClFNO3
Molecular Weight491.99 g/mol
Exact Mass491.17
IUPAC Name(4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C)c(Cl)c3)C2c2ccc(C(C)(C)C)cc2)ccc1F
InChIInChI=1S/C29H27ClFNO3/c1-16-6-12-21(15-22(16)30)32-25(18-7-10-20(11-8-18)29(3,4)5)24(27(34)28(32)35)26(33)19-9-13-23(31)17(2)14-19/h6-15,25,33H,1-5H3/b26-24+
InChIKeyBLERLCQBRPLXAO-SHHOIMCASA-N
XLogP7.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.99
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108718807
(4E)-1-(3-chloro-4-methylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593799
(4E)-1-(3,4-dichlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108679224
(4Z)-1-(4-tert-butylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108665339
(4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108718795
(4E)-5-(4-tert-butylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108670710
(4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-fluorophenyl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108717727
(4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108718802
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,3-dione
CID 108717781
(4E)-1-(3,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638625
(4E)-1-(3-chloro-4-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108716287
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108683193

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 108718808) is (4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is Cc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C)c(Cl)c3)C2c2ccc(C(C)(C)C)cc2)ccc1F.
What is the InChIKey of (4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The InChIKey is BLERLCQBRPLXAO-SHHOIMCASA-N. The full InChI is InChI=1S/C29H27ClFNO3/c1-16-6-12-21(15-22(16)30)32-25(18-7-10-20(11-8-18)29(3,4)5)24(27(34)28(32)35)26(33)19-9-13-23(31)17(2)14-19/h6-15,25,33H,1-5H3/b26-24+.
What are the key properties of (4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
(4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 491.99 g/mol, XLogP of 7.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108718808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).