(4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione

C34H33NO4 — CID 108718642

IUPAC(4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione
SMILESCC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc4ccccc34)C2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C34H33NO4/c1-21(2)39-26-19-15-24(16-20-26)31(36)29-30(23-13-17-25(18-14-23)34(3,4)5)35(33(38)32(29)37)28-12-8-10-22-9-6-7-11-27(22)28/h6-21,30,36H,1-5H3/b31-29+
InChIKeyNRCFYDCRKOFKPP-OWWNRXNESA-N
MW519.64 g/mol
LogP7.55
Rot. Bonds5

About (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione

(4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione (PubChem CID 108718642) has the molecular formula C34H33NO4 and a molecular weight of 519.64 g/mol. Its IUPAC name is (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione
PubChem CID108718642
Molecular FormulaC34H33NO4
Molecular Weight519.64 g/mol
Exact Mass519.24
IUPAC Name(4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione
SMILESCC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc4ccccc34)C2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C34H33NO4/c1-21(2)39-26-19-15-24(16-20-26)31(36)29-30(23-13-17-25(18-14-23)34(3,4)5)35(33(38)32(29)37)28-12-8-10-22-9-6-7-11-27(22)28/h6-21,30,36H,1-5H3/b31-29+
InChIKeyNRCFYDCRKOFKPP-OWWNRXNESA-N
XLogP7.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.64
LogP ≤ 57.55
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

(4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108718637
(4E)-1-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720473
(4E)-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108718630
(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639571
(4E)-1-(4-tert-butylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720457
(4Z)-5-(4-tert-butylphenyl)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108718296
(4E)-1-(4-tert-butylphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108705712
(5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 40874076
(4E,5R)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 98302347
(4Z)-1-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720440
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-phenyl-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586051
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586075

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione (CID 108718642) is (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione is CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc4ccccc34)C2c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione?
The InChIKey is NRCFYDCRKOFKPP-OWWNRXNESA-N. The full InChI is InChI=1S/C34H33NO4/c1-21(2)39-26-19-15-24(16-20-26)31(36)29-30(23-13-17-25(18-14-23)34(3,4)5)35(33(38)32(29)37)28-12-8-10-22-9-6-7-11-27(22)28/h6-21,30,36H,1-5H3/b31-29+.
What are the key properties of (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione?
(4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione has a molecular weight of 519.64 g/mol, XLogP of 7.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108718642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).