(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione

C30H31NO6 — CID 108691244

IUPAC(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCOC)C2c2cccc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C30H31NO6/c1-3-17-36-24-14-12-22(13-15-24)28(32)26-27(31(16-18-35-2)30(34)29(26)33)23-10-7-11-25(19-23)37-20-21-8-5-4-6-9-21/h4-15,19,27,32H,3,16-18,20H2,1-2H3/b28-26-
InChIKeyXPKRTQSXUOEDAQ-SGEDCAFJSA-N
MW501.58 g/mol
LogP5.12
Rot. Bonds11

About (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108691244) has the molecular formula C30H31NO6 and a molecular weight of 501.58 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108691244
Molecular FormulaC30H31NO6
Molecular Weight501.58 g/mol
Exact Mass501.22
IUPAC Name(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCOC)C2c2cccc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C30H31NO6/c1-3-17-36-24-14-12-22(13-15-24)28(32)26-27(31(16-18-35-2)30(34)29(26)33)23-10-7-11-25(19-23)37-20-21-8-5-4-6-9-21/h4-15,19,27,32H,3,16-18,20H2,1-2H3/b28-26-
InChIKeyXPKRTQSXUOEDAQ-SGEDCAFJSA-N
XLogP5.12
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 6119546
4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 5153624
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 18811596
4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 4634245
(4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108664353
(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 108691234
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-[3-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108703359
(4Z)-5-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108636434
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 108712728
(4E)-5-(3-butoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6170424
4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
CID 3785625
4-[hydroxy(phenyl)methylidene]-1-(2-phenylethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 4626739

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 108691244) is (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCOC)C2c2cccc(OCc3ccccc3)c2)cc1.
What is the InChIKey of (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is XPKRTQSXUOEDAQ-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H31NO6/c1-3-17-36-24-14-12-22(13-15-24)28(32)26-27(31(16-18-35-2)30(34)29(26)33)23-10-7-11-25(19-23)37-20-21-8-5-4-6-9-21/h4-15,19,27,32H,3,16-18,20H2,1-2H3/b28-26-.
What are the key properties of (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 501.58 g/mol, XLogP of 5.12, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108691244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).