1-hexadecyl-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

C34H47NO5 — CID 3783942

IUPAC1-hexadecyl-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCCCCCCCCCCCCCCN1C(=O)C(=O)C(=C(O)c2ccccc2)C1c1ccc(O)c(OC)c1
InChIInChI=1S/C34H47NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-35-31(27-22-23-28(36)29(25-27)40-2)30(33(38)34(35)39)32(37)26-20-17-16-18-21-26/h16-18,20-23,25,31,36-37H,3-15,19,24H2,1-2H3
InChIKeyHINTWEKXFNTSDE-UHFFFAOYSA-N
MW549.75 g/mol
LogP8.30
Rot. Bonds18

About 1-hexadecyl-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

1-hexadecyl-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 3783942) has the molecular formula C34H47NO5 and a molecular weight of 549.75 g/mol. Its IUPAC name is 1-hexadecyl-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-hexadecyl-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID3783942
Molecular FormulaC34H47NO5
Molecular Weight549.75 g/mol
Exact Mass549.35
IUPAC Name1-hexadecyl-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCCCCCCCCCCCCCCN1C(=O)C(=O)C(=C(O)c2ccccc2)C1c1ccc(O)c(OC)c1
InChIInChI=1S/C34H47NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-35-31(27-22-23-28(36)29(25-27)40-2)30(33(38)34(35)39)32(37)26-20-17-16-18-21-26/h16-18,20-23,25,31,36-37H,3-15,19,24H2,1-2H3
InChIKeyHINTWEKXFNTSDE-UHFFFAOYSA-N
XLogP8.30
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.75
LogP ≤ 58.30
H-Bond Donors ≤ 52
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)-1-hexadecyl-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6238592
(5S)-5-(3,4-dimethoxyphenyl)-1-hexyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 7008291
4-[(2S,3Z)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 40641817
(4E)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 5291523
(4Z)-1-hexyl-4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 5337292
(5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 51855524
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-hexadecylpyrrolidine-2,3-dione
CID 6250731
6-[(3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 5346770
5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 4689309
(4E,5R)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 98331858
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6169667
(4E)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6169825

Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of 1-hexadecyl-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (CID 3783942) is 1-hexadecyl-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for 1-hexadecyl-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for 1-hexadecyl-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is CCCCCCCCCCCCCCCCN1C(=O)C(=O)C(=C(O)c2ccccc2)C1c1ccc(O)c(OC)c1.
What is the InChIKey of 1-hexadecyl-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is HINTWEKXFNTSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-35-31(27-22-23-28(36)29(25-27)40-2)30(33(38)34(35)39)32(37)26-20-17-16-18-21-26/h16-18,20-23,25,31,36-37H,3-15,19,24H2,1-2H3.
What are the key properties of 1-hexadecyl-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
1-hexadecyl-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 549.75 g/mol, XLogP of 8.30, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 3783942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).