(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C30H39NO5 — CID 108586722

IUPAC(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C(C)(C)C)c2)C1c1cccc(OC(C)C)c1
InChIInChI=1S/C30H39NO5/c1-8-9-10-16-31-26(20-12-11-13-22(17-20)36-19(2)3)25(28(33)29(31)34)27(32)21-14-15-24(35-7)23(18-21)30(4,5)6/h11-15,17-19,26,32H,8-10,16H2,1-7H3/b27-25+
InChIKeyWLYXKGQYEHNBAO-IMVLJIQESA-N
MW493.64 g/mol
LogP6.39
Rot. Bonds9

About (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108586722) has the molecular formula C30H39NO5 and a molecular weight of 493.64 g/mol. Its IUPAC name is (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
PubChem CID108586722
Molecular FormulaC30H39NO5
Molecular Weight493.64 g/mol
Exact Mass493.28
IUPAC Name(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C(C)(C)C)c2)C1c1cccc(OC(C)C)c1
InChIInChI=1S/C30H39NO5/c1-8-9-10-16-31-26(20-12-11-13-22(17-20)36-19(2)3)25(28(33)29(31)34)27(32)21-14-15-24(35-7)23(18-21)30(4,5)6/h11-15,17-19,26,32H,8-10,16H2,1-7H3/b27-25+
InChIKeyWLYXKGQYEHNBAO-IMVLJIQESA-N
XLogP6.39
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.64
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621433
[3-[(3E)-1-butyl-3-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108663687
(4E)-1-butyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621575
(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586779
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108613549
(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108611903
(4E)-1-butyl-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621516
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586719
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-pentylpyrrolidine-2,3-dione
CID 108643464
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108648746
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621517
[3-[(3E)-3-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611295

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108586722) is (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is CCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C(C)(C)C)c2)C1c1cccc(OC(C)C)c1.
What is the InChIKey of (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is WLYXKGQYEHNBAO-IMVLJIQESA-N. The full InChI is InChI=1S/C30H39NO5/c1-8-9-10-16-31-26(20-12-11-13-22(17-20)36-19(2)3)25(28(33)29(31)34)27(32)21-14-15-24(35-7)23(18-21)30(4,5)6/h11-15,17-19,26,32H,8-10,16H2,1-7H3/b27-25+.
What are the key properties of (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 493.64 g/mol, XLogP of 6.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108586722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).