(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione

C23H20N2O6 — CID 108630760

IUPAC(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccco3)C2c2cccnc2)cc1OC
InChIInChI=1S/C23H20N2O6/c1-29-17-8-7-14(11-18(17)30-2)21(26)19-20(15-5-3-9-24-12-15)25(23(28)22(19)27)13-16-6-4-10-31-16/h3-12,20,26H,13H2,1-2H3/b21-19-
InChIKeyANFHEALCQCAZJN-VZCXRCSSSA-N
MW420.42 g/mol
LogP3.31
Rot. Bonds6

About (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione

(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108630760) has the molecular formula C23H20N2O6 and a molecular weight of 420.42 g/mol. Its IUPAC name is (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108630760
Molecular FormulaC23H20N2O6
Molecular Weight420.42 g/mol
Exact Mass420.13
IUPAC Name(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccco3)C2c2cccnc2)cc1OC
InChIInChI=1S/C23H20N2O6/c1-29-17-8-7-14(11-18(17)30-2)21(26)19-20(15-5-3-9-24-12-15)25(23(28)22(19)27)13-16-6-4-10-31-16/h3-12,20,26H,13H2,1-2H3/b21-19-
InChIKeyANFHEALCQCAZJN-VZCXRCSSSA-N
XLogP3.31
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 53.31
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

(4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630781
(5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 1082491
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627214
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108655998
methyl 4-[(2R)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 27305863
(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630749
(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108639908
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
CID 108639859
(4Z)-5-(3,4-dimethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6494183
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-propan-2-yloxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628686
(5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 1332653
4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 75095289

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108630760) is (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccco3)C2c2cccnc2)cc1OC.
What is the InChIKey of (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is ANFHEALCQCAZJN-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H20N2O6/c1-29-17-8-7-14(11-18(17)30-2)21(26)19-20(15-5-3-9-24-12-15)25(23(28)22(19)27)13-16-6-4-10-31-16/h3-12,20,26H,13H2,1-2H3/b21-19-.
What are the key properties of (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 420.42 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108630760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).