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

C28H26ClNO6 — CID 108668997

IUPAC(4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)c(Cl)c3)C2c2ccc(O)cc2)cc1C
InChIInChI=1S/C28H26ClNO6/c1-4-13-36-22-11-7-18(14-16(22)2)26(32)24-25(17-5-9-20(31)10-6-17)30(28(34)27(24)33)19-8-12-23(35-3)21(29)15-19/h5-12,14-15,25,31-32H,4,13H2,1-3H3/b26-24+
InChIKeyNZJHWESRTJWZQZ-SHHOIMCASA-N
MW507.97 g/mol
LogP5.78
Rot. Bonds7

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

(4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108668997) has the molecular formula C28H26ClNO6 and a molecular weight of 507.97 g/mol. Its IUPAC name is (4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108668997
Molecular FormulaC28H26ClNO6
Molecular Weight507.97 g/mol
Exact Mass507.14
IUPAC Name(4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)c(Cl)c3)C2c2ccc(O)cc2)cc1C
InChIInChI=1S/C28H26ClNO6/c1-4-13-36-22-11-7-18(14-16(22)2)26(32)24-25(17-5-9-20(31)10-6-17)30(28(34)27(24)33)19-8-12-23(35-3)21(29)15-19/h5-12,14-15,25,31-32H,4,13H2,1-3H3/b26-24+
InChIKeyNZJHWESRTJWZQZ-SHHOIMCASA-N
XLogP5.78
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.97
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3,4-dichlorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108669084
(4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108666052
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668954
(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108616749
(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-[hydroxy-(4-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668970
(4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598395
(4E)-1-(3,4-dimethylphenyl)-5-(4-fluorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108601151
(4E)-1-(3,4-dichlorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108669085
(4E)-1-(3-chloro-4-methoxyphenyl)-5-(4-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108679161
(4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108669518
(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(2-hydroxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108616663

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108668997) is (4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)c(Cl)c3)C2c2ccc(O)cc2)cc1C.
What is the InChIKey of (4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is NZJHWESRTJWZQZ-SHHOIMCASA-N. The full InChI is InChI=1S/C28H26ClNO6/c1-4-13-36-22-11-7-18(14-16(22)2)26(32)24-25(17-5-9-20(31)10-6-17)30(28(34)27(24)33)19-8-12-23(35-3)21(29)15-19/h5-12,14-15,25,31-32H,4,13H2,1-3H3/b26-24+.
What are the key properties of (4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 507.97 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108668997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).