(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione

C28H28N2O5 — CID 108579774

IUPAC(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccccc1C1/C(=C(\O)c2ccc(OC(C)C)c(C)c2)C(=O)C(=O)N1Cc1ccccn1
InChIInChI=1S/C28H28N2O5/c1-17(2)35-22-13-12-19(15-18(22)3)26(31)24-25(21-10-5-6-11-23(21)34-4)30(28(33)27(24)32)16-20-9-7-8-14-29-20/h5-15,17,25,31H,16H2,1-4H3/b26-24+
InChIKeyDVKYHIWKNWVYBW-SHHOIMCASA-N
MW472.54 g/mol
LogP4.81
Rot. Bonds7

About (4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108579774) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108579774
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Name(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccccc1C1/C(=C(\O)c2ccc(OC(C)C)c(C)c2)C(=O)C(=O)N1Cc1ccccn1
InChIInChI=1S/C28H28N2O5/c1-17(2)35-22-13-12-19(15-18(22)3)26(31)24-25(21-10-5-6-11-23(21)34-4)30(28(33)27(24)32)16-20-9-7-8-14-29-20/h5-15,17,25,31H,16H2,1-4H3/b26-24+
InChIKeyDVKYHIWKNWVYBW-SHHOIMCASA-N
XLogP4.81
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 54.81
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

(4Z)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108634377
(4E)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108579715
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108579760
(4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(2-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108651533
(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
CID 108689920
(4E)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108614227
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623717
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108639954
(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108579687
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108585918
(4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5448867
(4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108579934

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione (CID 108579774) is (4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione is COc1ccccc1C1/C(=C(\O)c2ccc(OC(C)C)c(C)c2)C(=O)C(=O)N1Cc1ccccn1.
What is the InChIKey of (4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is DVKYHIWKNWVYBW-SHHOIMCASA-N. The full InChI is InChI=1S/C28H28N2O5/c1-17(2)35-22-13-12-19(15-18(22)3)26(31)24-25(21-10-5-6-11-23(21)34-4)30(28(33)27(24)32)16-20-9-7-8-14-29-20/h5-15,17,25,31H,16H2,1-4H3/b26-24+.
What are the key properties of (4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 472.54 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108579774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).