(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-diethoxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

C28H25Cl2NO7 — CID 108708284

IUPAC(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-diethoxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)c(OC)c(Cl)c3)C2c2ccc(O)cc2)cc1OCC
InChIInChI=1S/C28H25Cl2NO7/c1-4-37-21-11-8-17(14-22(21)38-5-2)31-24(15-6-9-18(32)10-7-15)23(26(34)28(31)35)25(33)16-12-19(29)27(36-3)20(30)13-16/h6-14,24,32-33H,4-5H2,1-3H3/b25-23+
InChIKeyNTOZRISMSGYRPV-WJTDDFOZSA-N
MW558.41 g/mol
LogP6.13
Rot. Bonds8

About (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-diethoxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-diethoxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108708284) has the molecular formula C28H25Cl2NO7 and a molecular weight of 558.41 g/mol. Its IUPAC name is (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-diethoxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-diethoxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108708284
Molecular FormulaC28H25Cl2NO7
Molecular Weight558.41 g/mol
Exact Mass557.10
IUPAC Name(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-diethoxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)c(OC)c(Cl)c3)C2c2ccc(O)cc2)cc1OCC
InChIInChI=1S/C28H25Cl2NO7/c1-4-37-21-11-8-17(14-22(21)38-5-2)31-24(15-6-9-18(32)10-7-15)23(26(34)28(31)35)25(33)16-12-19(29)27(36-3)20(30)13-16/h6-14,24,32-33H,4-5H2,1-3H3/b25-23+
InChIKeyNTOZRISMSGYRPV-WJTDDFOZSA-N
XLogP6.13
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.41
LogP ≤ 56.13
H-Bond Donors ≤ 52
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-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668872
(4E)-1-(3,4-diethoxyphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108708306
(4E)-1-(4-chlorophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674959
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108715839
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3,4-diethoxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108708260
(4Z)-1-(3,4-diethoxyphenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108708280
(4E)-1-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108677807
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668954
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108668698
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108616885
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108582263
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108669481

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-diethoxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-diethoxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108708284) is (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-diethoxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-diethoxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-diethoxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)c(OC)c(Cl)c3)C2c2ccc(O)cc2)cc1OCC.
What is the InChIKey of (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-diethoxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is NTOZRISMSGYRPV-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H25Cl2NO7/c1-4-37-21-11-8-17(14-22(21)38-5-2)31-24(15-6-9-18(32)10-7-15)23(26(34)28(31)35)25(33)16-12-19(29)27(36-3)20(30)13-16/h6-14,24,32-33H,4-5H2,1-3H3/b25-23+.
What are the key properties of (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-diethoxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-diethoxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 558.41 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-diethoxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108708284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).