(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione

C23H24ClNO5 — CID 108637839

IUPAC(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCOC(C)C)C2c2ccccc2)cc1Cl
InChIInChI=1S/C23H24ClNO5/c1-14(2)30-12-11-25-20(15-7-5-4-6-8-15)19(22(27)23(25)28)21(26)16-9-10-18(29-3)17(24)13-16/h4-10,13-14,20,26H,11-12H2,1-3H3/b21-19-
InChIKeyHIFCMECMTNOKKK-VZCXRCSSSA-N
MW429.90 g/mol
LogP4.20
Rot. Bonds7

About (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione

(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione (PubChem CID 108637839) has the molecular formula C23H24ClNO5 and a molecular weight of 429.90 g/mol. Its IUPAC name is (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
PubChem CID108637839
Molecular FormulaC23H24ClNO5
Molecular Weight429.90 g/mol
Exact Mass429.13
IUPAC Name(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCOC(C)C)C2c2ccccc2)cc1Cl
InChIInChI=1S/C23H24ClNO5/c1-14(2)30-12-11-25-20(15-7-5-4-6-8-15)19(22(27)23(25)28)21(26)16-9-10-18(29-3)17(24)13-16/h4-10,13-14,20,26H,11-12H2,1-3H3/b21-19-
InChIKeyHIFCMECMTNOKKK-VZCXRCSSSA-N
XLogP4.20
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 54.20
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-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
CID 108637764
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-propan-2-yloxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625133
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621194
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108640769
(4E)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108614196
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-propan-2-yloxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625127
(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-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-propan-2-yloxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628686
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108580813
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-propan-2-yloxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628706
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108640748
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108644439

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione (CID 108637839) is (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCOC(C)C)C2c2ccccc2)cc1Cl.
What is the InChIKey of (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
The InChIKey is HIFCMECMTNOKKK-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H24ClNO5/c1-14(2)30-12-11-25-20(15-7-5-4-6-8-15)19(22(27)23(25)28)21(26)16-9-10-18(29-3)17(24)13-16/h4-10,13-14,20,26H,11-12H2,1-3H3/b21-19-.
What are the key properties of (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione has a molecular weight of 429.90 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108637839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).