(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione

C25H21ClN2O5 — CID 108594222

IUPAC(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1cccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(Cl)c3)C2c2ccncc2)c1
InChIInChI=1S/C25H21ClN2O5/c1-32-18-5-3-4-15(12-18)14-28-22(16-8-10-27-11-9-16)21(24(30)25(28)31)23(29)17-6-7-20(33-2)19(26)13-17/h3-13,22,29H,14H2,1-2H3/b23-21-
InChIKeyWEJVJCSLDULNMX-LNVKXUELSA-N
MW464.91 g/mol
LogP4.37
Rot. Bonds6

About (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione

(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108594222) has the molecular formula C25H21ClN2O5 and a molecular weight of 464.91 g/mol. Its IUPAC name is (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID108594222
Molecular FormulaC25H21ClN2O5
Molecular Weight464.91 g/mol
Exact Mass464.11
IUPAC Name(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1cccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(Cl)c3)C2c2ccncc2)c1
InChIInChI=1S/C25H21ClN2O5/c1-32-18-5-3-4-15(12-18)14-28-22(16-8-10-27-11-9-16)21(24(30)25(28)31)23(29)17-6-7-20(33-2)19(26)13-17/h3-13,22,29H,14H2,1-2H3/b23-21-
InChIKeyWEJVJCSLDULNMX-LNVKXUELSA-N
XLogP4.37
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 54.37
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-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108594255
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108576675
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108642960
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(pyridin-4-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702566
4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 3336364
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108594197
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108594243
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108600405
(4E)-5-(4-tert-butylphenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6171265
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108627467
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720809

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108594222) is (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione is COc1cccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(Cl)c3)C2c2ccncc2)c1.
What is the InChIKey of (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is WEJVJCSLDULNMX-LNVKXUELSA-N. The full InChI is InChI=1S/C25H21ClN2O5/c1-32-18-5-3-4-15(12-18)14-28-22(16-8-10-27-11-9-16)21(24(30)25(28)31)23(29)17-6-7-20(33-2)19(26)13-17/h3-13,22,29H,14H2,1-2H3/b23-21-.
What are the key properties of (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 464.91 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108594222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).