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

C31H33NO6 — CID 108703273

IUPAC(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCOC)C2c2ccc(OCc3ccccc3C)cc2)cc1
InChIInChI=1S/C31H33NO6/c1-4-18-37-25-15-11-23(12-16-25)29(33)27-28(32(17-19-36-3)31(35)30(27)34)22-9-13-26(14-10-22)38-20-24-8-6-5-7-21(24)2/h5-16,28,33H,4,17-20H2,1-3H3/b29-27-
InChIKeyVIFXVKIILSRFGG-OHYPFYFLSA-N
MW515.61 g/mol
LogP5.43
Rot. Bonds11

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

(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione (PubChem CID 108703273) has the molecular formula C31H33NO6 and a molecular weight of 515.61 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione
PubChem CID108703273
Molecular FormulaC31H33NO6
Molecular Weight515.61 g/mol
Exact Mass515.23
IUPAC Name(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCOC)C2c2ccc(OCc3ccccc3C)cc2)cc1
InChIInChI=1S/C31H33NO6/c1-4-18-37-25-15-11-23(12-16-25)29(33)27-28(32(17-19-36-3)31(35)30(27)34)22-9-13-26(14-10-22)38-20-24-8-6-5-7-21(24)2/h5-16,28,33H,4,17-20H2,1-3H3/b29-27-
InChIKeyVIFXVKIILSRFGG-OHYPFYFLSA-N
XLogP5.43
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 55.43
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

4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 4699419
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione
CID 108703289
5-(3,4-dimethoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 75098440
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108636018
(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612086
5-(4-butoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
CID 4699195
5-(4-tert-butylphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4698976
5-(3-chlorophenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 4699525
5-(furan-2-yl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 4699158
(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6191896
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(2-methoxyethyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione
CID 108703305
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(2-methoxyethyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione
CID 108703240

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione (CID 108703273) is (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCOC)C2c2ccc(OCc3ccccc3C)cc2)cc1.
What is the InChIKey of (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione?
The InChIKey is VIFXVKIILSRFGG-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H33NO6/c1-4-18-37-25-15-11-23(12-16-25)29(33)27-28(32(17-19-36-3)31(35)30(27)34)22-9-13-26(14-10-22)38-20-24-8-6-5-7-21(24)2/h5-16,28,33H,4,17-20H2,1-3H3/b29-27-.
What are the key properties of (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione has a molecular weight of 515.61 g/mol, XLogP of 5.43, 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-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108703273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).