(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

C29H24N2O6 — CID 51047948

IUPAC(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cc(C)on3)C2c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C29H24N2O6/c1-18-16-24(30-37-18)31-26(20-8-14-23(15-9-20)36-17-19-6-4-3-5-7-19)25(28(33)29(31)34)27(32)21-10-12-22(35-2)13-11-21/h3-16,26,32H,17H2,1-2H3/b27-25-
InChIKeyPGWFBZWCEQABOU-RFBIWTDZSA-N
MW496.52 g/mol
LogP5.20
Rot. Bonds7

About (4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 51047948) has the molecular formula C29H24N2O6 and a molecular weight of 496.52 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID51047948
Molecular FormulaC29H24N2O6
Molecular Weight496.52 g/mol
Exact Mass496.16
IUPAC Name(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cc(C)on3)C2c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C29H24N2O6/c1-18-16-24(30-37-18)31-26(20-8-14-23(15-9-20)36-17-19-6-4-3-5-7-19)25(28(33)29(31)34)27(32)21-10-12-22(35-2)13-11-21/h3-16,26,32H,17H2,1-2H3/b27-25-
InChIKeyPGWFBZWCEQABOU-RFBIWTDZSA-N
XLogP5.20
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.52
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 4274844
4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 3818061
4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 3510764
(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98382050
5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 4594221
(5R)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 1307973
(5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 41012225
(4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 98335026
(4E,5S)-5-(4-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98376572
(5S)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 41101102
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 40619913
4-[hydroxy(naphthalen-2-yl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 3534719

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 51047948) is (4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cc(C)on3)C2c2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of (4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is PGWFBZWCEQABOU-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H24N2O6/c1-18-16-24(30-37-18)31-26(20-8-14-23(15-9-20)36-17-19-6-4-3-5-7-19)25(28(33)29(31)34)27(32)21-10-12-22(35-2)13-11-21/h3-16,26,32H,17H2,1-2H3/b27-25-.
What are the key properties of (4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 496.52 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 51047948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).