4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C24H19ClN2O5 — CID 3141383

IUPAC4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1cc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2cccnc2)ccc1O
InChIInChI=1S/C24H19ClN2O5/c1-32-19-11-16(6-9-18(19)28)21-20(22(29)15-4-7-17(25)8-5-15)23(30)24(31)27(21)13-14-3-2-10-26-12-14/h2-12,21,28-29H,13H2,1H3
InChIKeyMHTQROMBADAVHI-UHFFFAOYSA-N
MW450.88 g/mol
LogP4.07
Rot. Bonds5

About 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 3141383) has the molecular formula C24H19ClN2O5 and a molecular weight of 450.88 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID3141383
Molecular FormulaC24H19ClN2O5
Molecular Weight450.88 g/mol
Exact Mass450.10
IUPAC Name4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1cc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2cccnc2)ccc1O
InChIInChI=1S/C24H19ClN2O5/c1-32-19-11-16(6-9-18(19)28)21-20(22(29)15-4-7-17(25)8-5-15)23(30)24(31)27(21)13-14-3-2-10-26-12-14/h2-12,21,28-29H,13H2,1H3
InChIKeyMHTQROMBADAVHI-UHFFFAOYSA-N
XLogP4.07
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.88
LogP ≤ 54.07
H-Bond Donors ≤ 52
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

(5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1279513
(4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5448871
(4E)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6181761
(4E,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98376561
5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 4983671
(4E)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6308871
(4E,5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98382581
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 4511780
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6135217
(4Z)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 45031205
(4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6288550
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1130663

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 3141383) is 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is COc1cc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2cccnc2)ccc1O.
What is the InChIKey of 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is MHTQROMBADAVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O5/c1-32-19-11-16(6-9-18(19)28)21-20(22(29)15-4-7-17(25)8-5-15)23(30)24(31)27(21)13-14-3-2-10-26-12-14/h2-12,21,28-29H,13H2,1H3.
What are the key properties of 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 450.88 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3141383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).