(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

C24H17ClN2O6 — CID 108593151

IUPAC(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc4c(c3)OCO4)C2c2ccncc2)ccc1Cl
InChIInChI=1S/C24H17ClN2O6/c1-31-18-10-14(2-4-16(18)25)22(28)20-21(13-6-8-26-9-7-13)27(24(30)23(20)29)15-3-5-17-19(11-15)33-12-32-17/h2-11,21,28H,12H2,1H3/b22-20+
InChIKeyLDLCMWAXVQFXOS-LSDHQDQOSA-N
MW464.86 g/mol
LogP4.10
Rot. Bonds4

About (4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108593151) has the molecular formula C24H17ClN2O6 and a molecular weight of 464.86 g/mol. Its IUPAC name is (4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID108593151
Molecular FormulaC24H17ClN2O6
Molecular Weight464.86 g/mol
Exact Mass464.08
IUPAC Name(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc4c(c3)OCO4)C2c2ccncc2)ccc1Cl
InChIInChI=1S/C24H17ClN2O6/c1-31-18-10-14(2-4-16(18)25)22(28)20-21(13-6-8-26-9-7-13)27(24(30)23(20)29)15-3-5-17-19(11-15)33-12-32-17/h2-11,21,28H,12H2,1H3/b22-20+
InChIKeyLDLCMWAXVQFXOS-LSDHQDQOSA-N
XLogP4.10
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.86
LogP ≤ 54.10
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-(1,3-benzodioxol-5-yl)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593156
(4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593188
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633595
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108592803
(4E)-1-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108678708
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593189
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632671
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598261
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-ethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632725
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108715739
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108673715
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720520

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108593151) is (4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is COc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc4c(c3)OCO4)C2c2ccncc2)ccc1Cl.
What is the InChIKey of (4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is LDLCMWAXVQFXOS-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H17ClN2O6/c1-31-18-10-14(2-4-16(18)25)22(28)20-21(13-6-8-26-9-7-13)27(24(30)23(20)29)15-3-5-17-19(11-15)33-12-32-17/h2-11,21,28H,12H2,1H3/b22-20+.
What are the key properties of (4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 464.86 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108593151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).