(5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione

C25H22N2O6 — CID 40859582

IUPAC(5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C(O)=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2OC)cc1
InChIInChI=1S/C25H22N2O6/c1-4-13-32-17-11-9-16(10-12-17)23(28)21-22(18-7-5-6-8-19(18)31-3)27(25(30)24(21)29)20-14-15(2)33-26-20/h4-12,14,22,28H,1,13H2,2-3H3/t22-/m0/s1
InChIKeyPSEXHXLEOFYVSC-QFIPXVFZSA-N
MW446.46 g/mol
LogP4.18
Rot. Bonds7

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

(5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione (PubChem CID 40859582) has the molecular formula C25H22N2O6 and a molecular weight of 446.46 g/mol. Its IUPAC name is (5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
PubChem CID40859582
Molecular FormulaC25H22N2O6
Molecular Weight446.46 g/mol
Exact Mass446.15
IUPAC Name(5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C(O)=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2OC)cc1
InChIInChI=1S/C25H22N2O6/c1-4-13-32-17-11-9-16(10-12-17)23(28)21-22(18-7-5-6-8-19(18)31-3)27(25(30)24(21)29)20-14-15(2)33-26-20/h4-12,14,22,28H,1,13H2,2-3H3/t22-/m0/s1
InChIKeyPSEXHXLEOFYVSC-QFIPXVFZSA-N
XLogP4.18
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 54.18
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5R)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 40859602
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 40619913
4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 3737575
4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 3804393
(5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 41080496
4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 661757
(5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 40619901
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
(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 98190142
(4E,5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98189318
5-(2,5-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 3802453
(5R)-5-(2,3-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 40835719

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione (CID 40859582) is (5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione is C=CCOc1ccc(C(O)=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2OC)cc1.
What is the InChIKey of (5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?
The InChIKey is PSEXHXLEOFYVSC-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H22N2O6/c1-4-13-32-17-11-9-16(10-12-17)23(28)21-22(18-7-5-6-8-19(18)31-3)27(25(30)24(21)29)20-14-15(2)33-26-20/h4-12,14,22,28H,1,13H2,2-3H3/t22-/m0/s1.
What are the key properties of (5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?
(5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 446.46 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 40859582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).