(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione

C24H26ClNO5 — CID 108621341

IUPAC(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)c(OC)c2)C1c1ccc(OC(C)C)cc1
InChIInChI=1S/C24H26ClNO5/c1-5-12-26-21(15-6-9-17(10-7-15)31-14(2)3)20(23(28)24(26)29)22(27)16-8-11-18(25)19(13-16)30-4/h6-11,13-14,21,27H,5,12H2,1-4H3/b22-20-
InChIKeyROTSWMOEYKORPK-XDOYNYLZSA-N
MW443.93 g/mol
LogP4.97
Rot. Bonds7

About (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione

(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione (PubChem CID 108621341) has the molecular formula C24H26ClNO5 and a molecular weight of 443.93 g/mol. Its IUPAC name is (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
PubChem CID108621341
Molecular FormulaC24H26ClNO5
Molecular Weight443.93 g/mol
Exact Mass443.15
IUPAC Name(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)c(OC)c2)C1c1ccc(OC(C)C)cc1
InChIInChI=1S/C24H26ClNO5/c1-5-12-26-21(15-6-9-17(10-7-15)31-14(2)3)20(23(28)24(26)29)22(27)16-8-11-18(25)19(13-16)30-4/h6-11,13-14,21,27H,5,12H2,1-4H3/b22-20-
InChIKeyROTSWMOEYKORPK-XDOYNYLZSA-N
XLogP4.97
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 54.97
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

(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586119
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621194
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-[4-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione
CID 108624773
(4Z)-5-(4-butoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108636266
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108621378
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108612814
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione
CID 108624781
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108595614
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108703189
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108585798
(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108644202
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-propylpyrrolidine-2,3-dione
CID 108644218

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione (CID 108621341) is (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)c(OC)c2)C1c1ccc(OC(C)C)cc1.
What is the InChIKey of (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione?
The InChIKey is ROTSWMOEYKORPK-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H26ClNO5/c1-5-12-26-21(15-6-9-17(10-7-15)31-14(2)3)20(23(28)24(26)29)22(27)16-8-11-18(25)19(13-16)30-4/h6-11,13-14,21,27H,5,12H2,1-4H3/b22-20-.
What are the key properties of (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione?
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione has a molecular weight of 443.93 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108621341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).