(4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

C25H20ClNO5 — CID 108668970

IUPAC(4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)C2c2ccc(O)cc2)cc1Cl
InChIInChI=1S/C25H20ClNO5/c1-14-3-5-16(6-4-14)23(29)21-22(15-7-10-18(28)11-8-15)27(25(31)24(21)30)17-9-12-20(32-2)19(26)13-17/h3-13,22,28-29H,1-2H3/b23-21+
InChIKeyHZAMTOXVHVGBHE-XTQSDGFTSA-N
MW449.89 g/mol
LogP4.99
Rot. Bonds4

About (4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108668970) has the molecular formula C25H20ClNO5 and a molecular weight of 449.89 g/mol. Its IUPAC name is (4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108668970
Molecular FormulaC25H20ClNO5
Molecular Weight449.89 g/mol
Exact Mass449.10
IUPAC Name(4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)C2c2ccc(O)cc2)cc1Cl
InChIInChI=1S/C25H20ClNO5/c1-14-3-5-16(6-4-14)23(29)21-22(15-7-10-18(28)11-8-15)27(25(31)24(21)30)17-9-12-20(32-2)19(26)13-17/h3-13,22,28-29H,1-2H3/b23-21+
InChIKeyHZAMTOXVHVGBHE-XTQSDGFTSA-N
XLogP4.99
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.89
LogP ≤ 54.99
H-Bond Donors ≤ 52
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)-1-(3-chloro-4-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668954
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3-chloro-4-methoxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668935
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668928
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582662
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668997
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108616825
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108616767
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668948
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108616820
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668966
(4Z)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668968
ethyl 2-[4-[(3Z)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108708372

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108668970) is (4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)C2c2ccc(O)cc2)cc1Cl.
What is the InChIKey of (4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is HZAMTOXVHVGBHE-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H20ClNO5/c1-14-3-5-16(6-4-14)23(29)21-22(15-7-10-18(28)11-8-15)27(25(31)24(21)30)17-9-12-20(32-2)19(26)13-17/h3-13,22,28-29H,1-2H3/b23-21+.
What are the key properties of (4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 449.89 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108668970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).