(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione

C24H25Cl2NO5 — CID 108618438

IUPAC(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
SMILESCOc1c(Cl)cc(/C(O)=C2\C(=O)C(=O)N(CCOC(C)C)C2c2cccc(C)c2)cc1Cl
InChIInChI=1S/C24H25Cl2NO5/c1-13(2)32-9-8-27-20(15-7-5-6-14(3)10-15)19(22(29)24(27)30)21(28)16-11-17(25)23(31-4)18(26)12-16/h5-7,10-13,20,28H,8-9H2,1-4H3/b21-19+
InChIKeyNZUDZSMFWMYMAO-XUTLUUPISA-N
MW478.37 g/mol
LogP5.16
Rot. Bonds7

About (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione

(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione (PubChem CID 108618438) has the molecular formula C24H25Cl2NO5 and a molecular weight of 478.37 g/mol. Its IUPAC name is (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
PubChem CID108618438
Molecular FormulaC24H25Cl2NO5
Molecular Weight478.37 g/mol
Exact Mass477.11
IUPAC Name(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
SMILESCOc1c(Cl)cc(/C(O)=C2\C(=O)C(=O)N(CCOC(C)C)C2c2cccc(C)c2)cc1Cl
InChIInChI=1S/C24H25Cl2NO5/c1-13(2)32-9-8-27-20(15-7-5-6-14(3)10-15)19(22(29)24(27)30)21(28)16-11-17(25)23(31-4)18(26)12-16/h5-7,10-13,20,28H,8-9H2,1-4H3/b21-19+
InChIKeyNZUDZSMFWMYMAO-XUTLUUPISA-N
XLogP5.16
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.37
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108611403
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108637839
(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108618426
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108618437
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-phenyl-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108637828
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108616331
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586656
(4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108618475
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108704908
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108618410
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628187
(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108618477

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione (CID 108618438) is (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione is COc1c(Cl)cc(/C(O)=C2\C(=O)C(=O)N(CCOC(C)C)C2c2cccc(C)c2)cc1Cl.
What is the InChIKey of (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
The InChIKey is NZUDZSMFWMYMAO-XUTLUUPISA-N. The full InChI is InChI=1S/C24H25Cl2NO5/c1-13(2)32-9-8-27-20(15-7-5-6-14(3)10-15)19(22(29)24(27)30)21(28)16-11-17(25)23(31-4)18(26)12-16/h5-7,10-13,20,28H,8-9H2,1-4H3/b21-19+.
What are the key properties of (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione has a molecular weight of 478.37 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108618438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).