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

C29H28FNO4 — CID 108665339

IUPAC(4Z)-1-(4-tert-butylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(/O)c3ccc(F)c(C)c3)C(=O)C(=O)N2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C29H28FNO4/c1-17-16-19(8-15-23(17)30)26(32)24-25(18-6-13-22(35-5)14-7-18)31(28(34)27(24)33)21-11-9-20(10-12-21)29(2,3)4/h6-16,25,32H,1-5H3/b26-24-
InChIKeyKCRQMRORMCIYJM-LCUIJRPUSA-N
MW473.54 g/mol
LogP6.07
Rot. Bonds4

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

(4Z)-1-(4-tert-butylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108665339) has the molecular formula C29H28FNO4 and a molecular weight of 473.54 g/mol. Its IUPAC name is (4Z)-1-(4-tert-butylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(4-tert-butylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108665339
Molecular FormulaC29H28FNO4
Molecular Weight473.54 g/mol
Exact Mass473.20
IUPAC Name(4Z)-1-(4-tert-butylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(/O)c3ccc(F)c(C)c3)C(=O)C(=O)N2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C29H28FNO4/c1-17-16-19(8-15-23(17)30)26(32)24-25(18-6-13-22(35-5)14-7-18)31(28(34)27(24)33)21-11-9-20(10-12-21)29(2,3)4/h6-16,25,32H,1-5H3/b26-24-
InChIKeyKCRQMRORMCIYJM-LCUIJRPUSA-N
XLogP6.07
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.54
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-1-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108665320
(4E)-5-(4-tert-butylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108670710
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108670760
(4Z)-1-(4-ethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575761
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108697898
(4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108718808
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108676798
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108665375
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575522
(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108703877
(4E)-1-(4-tert-butylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108665343
(4E)-1-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720473

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(4-tert-butylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(4-tert-butylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108665339) is (4Z)-1-(4-tert-butylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(4-tert-butylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(4-tert-butylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(/O)c3ccc(F)c(C)c3)C(=O)C(=O)N2c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of (4Z)-1-(4-tert-butylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is KCRQMRORMCIYJM-LCUIJRPUSA-N. The full InChI is InChI=1S/C29H28FNO4/c1-17-16-19(8-15-23(17)30)26(32)24-25(18-6-13-22(35-5)14-7-18)31(28(34)27(24)33)21-11-9-20(10-12-21)29(2,3)4/h6-16,25,32H,1-5H3/b26-24-.
What are the key properties of (4Z)-1-(4-tert-butylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-1-(4-tert-butylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 473.54 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(4-tert-butylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108665339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).