(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-4-ylpyrrolidine-2,3-dione

C23H26ClN3O5 — CID 108634720

IUPAC(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)C2c2ccncc2)c(OC)cc1Cl
InChIInChI=1S/C23H26ClN3O5/c1-26(2)10-5-11-27-20(14-6-8-25-9-7-14)19(22(29)23(27)30)21(28)15-12-18(32-4)16(24)13-17(15)31-3/h6-9,12-13,20,28H,5,10-11H2,1-4H3/b21-19+
InChIKeyQVFXTQQSOSXVOW-XUTLUUPISA-N
MW459.93 g/mol
LogP3.13
Rot. Bonds8

About (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-4-ylpyrrolidine-2,3-dione

(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108634720) has the molecular formula C23H26ClN3O5 and a molecular weight of 459.93 g/mol. Its IUPAC name is (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID108634720
Molecular FormulaC23H26ClN3O5
Molecular Weight459.93 g/mol
Exact Mass459.16
IUPAC Name(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)C2c2ccncc2)c(OC)cc1Cl
InChIInChI=1S/C23H26ClN3O5/c1-26(2)10-5-11-27-20(14-6-8-25-9-7-14)19(22(29)23(27)30)21(28)15-12-18(32-4)16(24)13-17(15)31-3/h6-9,12-13,20,28H,5,10-11H2,1-4H3/b21-19+
InChIKeyQVFXTQQSOSXVOW-XUTLUUPISA-N
XLogP3.13
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 53.13
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)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612615
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617518
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108693259
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624074
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634726
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 108641403
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108600382
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662831
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108592907
(4E)-5-(4-tert-butylphenyl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 108585719
1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 3153255
(5S)-1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 1082515

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108634720) is (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-4-ylpyrrolidine-2,3-dione is COc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)C2c2ccncc2)c(OC)cc1Cl.
What is the InChIKey of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is QVFXTQQSOSXVOW-XUTLUUPISA-N. The full InChI is InChI=1S/C23H26ClN3O5/c1-26(2)10-5-11-27-20(14-6-8-25-9-7-14)19(22(29)23(27)30)21(28)15-12-18(32-4)16(24)13-17(15)31-3/h6-9,12-13,20,28H,5,10-11H2,1-4H3/b21-19+.
What are the key properties of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 459.93 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108634720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).