(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione

C26H24N2O5 — CID 108594255

IUPAC(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1cccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(C)c3)C2c2ccncc2)c1
InChIInChI=1S/C26H24N2O5/c1-16-13-19(7-8-21(16)33-3)24(29)22-23(18-9-11-27-12-10-18)28(26(31)25(22)30)15-17-5-4-6-20(14-17)32-2/h4-14,23,29H,15H2,1-3H3/b24-22-
InChIKeyJRFKCBBRFANBBP-GYHWCHFESA-N
MW444.49 g/mol
LogP4.03
Rot. Bonds6

About (4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108594255) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID108594255
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Name(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1cccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(C)c3)C2c2ccncc2)c1
InChIInChI=1S/C26H24N2O5/c1-16-13-19(7-8-21(16)33-3)24(29)22-23(18-9-11-27-12-10-18)28(26(31)25(22)30)15-17-5-4-6-20(14-17)32-2/h4-14,23,29H,15H2,1-3H3/b24-22-
InChIKeyJRFKCBBRFANBBP-GYHWCHFESA-N
XLogP4.03
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.03
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-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108594216
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108594197
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108594222
(4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5448875
(4E,5S)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5448874
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590343
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108599422
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108594243
(4E,5S)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5437459
4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 2917407
(5R)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1168610
(4E,5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5448858

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108594255) is (4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione is COc1cccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(C)c3)C2c2ccncc2)c1.
What is the InChIKey of (4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is JRFKCBBRFANBBP-GYHWCHFESA-N. The full InChI is InChI=1S/C26H24N2O5/c1-16-13-19(7-8-21(16)33-3)24(29)22-23(18-9-11-27-12-10-18)28(26(31)25(22)30)15-17-5-4-6-20(14-17)32-2/h4-14,23,29H,15H2,1-3H3/b24-22-.
What are the key properties of (4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 444.49 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108594255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).