(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione

C23H23Cl2NO5 — CID 108641328

IUPAC(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(/C(O)=C2/C(=O)C(=O)N(CCCOC)C2c2ccc(Cl)cc2)ccc1Cl
InChIInChI=1S/C23H23Cl2NO5/c1-3-31-18-13-15(7-10-17(18)25)21(27)19-20(14-5-8-16(24)9-6-14)26(11-4-12-30-2)23(29)22(19)28/h5-10,13,20,27H,3-4,11-12H2,1-2H3/b21-19-
InChIKeyJSTLRSPAFXKJAL-VZCXRCSSSA-N
MW464.35 g/mol
LogP4.85
Rot. Bonds8

About (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione

(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione (PubChem CID 108641328) has the molecular formula C23H23Cl2NO5 and a molecular weight of 464.35 g/mol. Its IUPAC name is (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
PubChem CID108641328
Molecular FormulaC23H23Cl2NO5
Molecular Weight464.35 g/mol
Exact Mass463.10
IUPAC Name(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(/C(O)=C2/C(=O)C(=O)N(CCCOC)C2c2ccc(Cl)cc2)ccc1Cl
InChIInChI=1S/C23H23Cl2NO5/c1-3-31-18-13-15(7-10-17(18)25)21(27)19-20(14-5-8-16(24)9-6-14)26(11-4-12-30-2)23(29)22(19)28/h5-10,13,20,27H,3-4,11-12H2,1-2H3/b21-19-
InChIKeyJSTLRSPAFXKJAL-VZCXRCSSSA-N
XLogP4.85
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.35
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 3646308
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612060
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108602477
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98387024
[4-[(3Z)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108663347
(4Z)-5-(4-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108641351
(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 18811622
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108697363
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6120868
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108635510
(4E,5R)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98375459
(4E,5S)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98366847

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione (CID 108641328) is (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione is CCOc1cc(/C(O)=C2/C(=O)C(=O)N(CCCOC)C2c2ccc(Cl)cc2)ccc1Cl.
What is the InChIKey of (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The InChIKey is JSTLRSPAFXKJAL-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H23Cl2NO5/c1-3-31-18-13-15(7-10-17(18)25)21(27)19-20(14-5-8-16(24)9-6-14)26(11-4-12-30-2)23(29)22(19)28/h5-10,13,20,27H,3-4,11-12H2,1-2H3/b21-19-.
What are the key properties of (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione has a molecular weight of 464.35 g/mol, XLogP of 4.85, 8 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-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108641328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).