(4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C25H22N2O5 — CID 98189451

IUPAC(4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)o2)cc1
InChIInChI=1S/C25H22N2O5/c1-3-13-31-19-9-7-18(8-10-19)23(28)21-22(20-11-6-16(2)32-20)27(25(30)24(21)29)15-17-5-4-12-26-14-17/h3-12,14,22,28H,1,13,15H2,2H3/b23-21+/t22-/m0/s1
InChIKeyDFVIGPKBVAQXIP-MOBKVPTQSA-N
MW430.46 g/mol
LogP4.17
Rot. Bonds7

About (4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 98189451) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is (4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID98189451
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name(4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)o2)cc1
InChIInChI=1S/C25H22N2O5/c1-3-13-31-19-9-7-18(8-10-19)23(28)21-22(20-11-6-16(2)32-20)27(25(30)24(21)29)15-17-5-4-12-26-14-17/h3-12,14,22,28H,1,13,15H2,2H3/b23-21+/t22-/m0/s1
InChIKeyDFVIGPKBVAQXIP-MOBKVPTQSA-N
XLogP4.17
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.17
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 40916714
(4E,5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98189450
(4E,5R)-5-(furan-2-yl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98189565
(4E,5R)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98189411
5-(4-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3308624
(4E,5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 98189575
4-[hydroxy-[2-(5-methylfuran-2-yl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
CID 2910989
(5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 40984496
(4E,5R)-5-(3-bromophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98189458
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108660056
5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 4983671
1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 3475016

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 98189451) is (4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)o2)cc1.
What is the InChIKey of (4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is DFVIGPKBVAQXIP-MOBKVPTQSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-3-13-31-19-9-7-18(8-10-19)23(28)21-22(20-11-6-16(2)32-20)27(25(30)24(21)29)15-17-5-4-12-26-14-17/h3-12,14,22,28H,1,13,15H2,2H3/b23-21+/t22-/m0/s1.
What are the key properties of (4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
(4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 430.46 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98189451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).