(4Z)-5-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

C30H31NO4 — CID 108719730

IUPAC(4Z)-5-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCOc1cccc(CN2C(=O)C(=O)/C(=C(\O)c3ccccc3)C2c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C30H31NO4/c1-5-35-24-13-9-10-20(18-24)19-31-26(21-14-16-23(17-15-21)30(2,3)4)25(28(33)29(31)34)27(32)22-11-7-6-8-12-22/h6-18,26,32H,5,19H2,1-4H3/b27-25-
InChIKeyJLFUTRXMNVKQBK-RFBIWTDZSA-N
MW469.58 g/mol
LogP6.00
Rot. Bonds6

About (4Z)-5-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

(4Z)-5-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108719730) has the molecular formula C30H31NO4 and a molecular weight of 469.58 g/mol. Its IUPAC name is (4Z)-5-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108719730
Molecular FormulaC30H31NO4
Molecular Weight469.58 g/mol
Exact Mass469.23
IUPAC Name(4Z)-5-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCOc1cccc(CN2C(=O)C(=O)/C(=C(\O)c3ccccc3)C2c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C30H31NO4/c1-5-35-24-13-9-10-20(18-24)19-31-26(21-14-16-23(17-15-21)30(2,3)4)25(28(33)29(31)34)27(32)22-11-7-6-8-12-22/h6-18,26,32H,5,19H2,1-4H3/b27-25-
InChIKeyJLFUTRXMNVKQBK-RFBIWTDZSA-N
XLogP6.00
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 56.00
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)-5-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108719773
(4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108719749
1-benzyl-5-(4-chlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3397770
(4Z)-5-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108719329
(4Z)-5-(4-tert-butylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108719792
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108599544
(4Z)-5-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108719561
4-[[(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid
CID 108598514
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108707270
1-benzyl-5-(3,4-dichlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3397829
1-benzyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 3389374
(5R)-5-(4-tert-butylphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1334822

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (CID 108719730) is (4Z)-5-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is CCOc1cccc(CN2C(=O)C(=O)/C(=C(\O)c3ccccc3)C2c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of (4Z)-5-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is JLFUTRXMNVKQBK-RFBIWTDZSA-N. The full InChI is InChI=1S/C30H31NO4/c1-5-35-24-13-9-10-20(18-24)19-31-26(21-14-16-23(17-15-21)30(2,3)4)25(28(33)29(31)34)27(32)22-11-7-6-8-12-22/h6-18,26,32H,5,19H2,1-4H3/b27-25-.
What are the key properties of (4Z)-5-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
(4Z)-5-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 469.58 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108719730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).