(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione

C31H31NO5 — CID 108619260

IUPAC(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1cccc(C2/C(=C(/O)c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2CC2CCCO2)c1
InChIInChI=1S/C31H31NO5/c1-20-8-6-11-23(16-20)28-27(30(34)31(35)32(28)18-25-12-7-15-36-25)29(33)24-13-14-26(21(2)17-24)37-19-22-9-4-3-5-10-22/h3-6,8-11,13-14,16-17,25,28,33H,7,12,15,18-19H2,1-2H3/b29-27-
InChIKeyZUBZSXVZSXNINS-OHYPFYFLSA-N
MW497.59 g/mol
LogP5.48
Rot. Bonds7

About (4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108619260) has the molecular formula C31H31NO5 and a molecular weight of 497.59 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108619260
Molecular FormulaC31H31NO5
Molecular Weight497.59 g/mol
Exact Mass497.22
IUPAC Name(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1cccc(C2/C(=C(/O)c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2CC2CCCO2)c1
InChIInChI=1S/C31H31NO5/c1-20-8-6-11-23(16-20)28-27(30(34)31(35)32(28)18-25-12-7-15-36-25)29(33)24-13-14-26(21(2)17-24)37-19-22-9-4-3-5-10-22/h3-6,8-11,13-14,16-17,25,28,33H,7,12,15,18-19H2,1-2H3/b29-27-
InChIKeyZUBZSXVZSXNINS-OHYPFYFLSA-N
XLogP5.48
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.59
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108619248
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108619233
(4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108619219
(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108620304
(4E)-5-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108596424
(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-methylphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108618999
(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108618477
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630717
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108617000
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]-5-phenylpyrrolidine-2,3-dione
CID 1125647
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-phenylpyrrolidine-2,3-dione
CID 1125650
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108619228

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione (CID 108619260) is (4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is Cc1cccc(C2/C(=C(/O)c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2CC2CCCO2)c1.
What is the InChIKey of (4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is ZUBZSXVZSXNINS-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H31NO5/c1-20-8-6-11-23(16-20)28-27(30(34)31(35)32(28)18-25-12-7-15-36-25)29(33)24-13-14-26(21(2)17-24)37-19-22-9-4-3-5-10-22/h3-6,8-11,13-14,16-17,25,28,33H,7,12,15,18-19H2,1-2H3/b29-27-.
What are the key properties of (4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 497.59 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108619260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).