(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

C28H26ClNO5 — CID 108676593

IUPAC(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(c3cc(C)cc(C)c3)C2c2ccc(O)c(Cl)c2)c1
InChIInChI=1S/C28H26ClNO5/c1-4-10-35-21-7-5-6-19(14-21)26(32)24-25(18-8-9-23(31)22(29)15-18)30(28(34)27(24)33)20-12-16(2)11-17(3)13-20/h5-9,11-15,25,31-32H,4,10H2,1-3H3/b26-24-
InChIKeyLIMHNRSHIVGZNZ-LCUIJRPUSA-N
MW491.97 g/mol
LogP6.08
Rot. Bonds6

About (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108676593) has the molecular formula C28H26ClNO5 and a molecular weight of 491.97 g/mol. Its IUPAC name is (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108676593
Molecular FormulaC28H26ClNO5
Molecular Weight491.97 g/mol
Exact Mass491.15
IUPAC Name(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(c3cc(C)cc(C)c3)C2c2ccc(O)c(Cl)c2)c1
InChIInChI=1S/C28H26ClNO5/c1-4-10-35-21-7-5-6-19(14-21)26(32)24-25(18-8-9-23(31)22(29)15-18)30(28(34)27(24)33)20-12-16(2)11-17(3)13-20/h5-9,11-15,25,31-32H,4,10H2,1-3H3/b26-24-
InChIKeyLIMHNRSHIVGZNZ-LCUIJRPUSA-N
XLogP6.08
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.97
LogP ≤ 56.08
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

(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methylphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108618855
(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108676646
(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108680180
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108577761
(4E)-1-(3,5-dimethylphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577153
(4E)-1-(3,4-dichlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108679193
(4E)-1-(3-ethoxyphenyl)-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108674419
(4E)-5-(4-ethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108682746
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108676457
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(4-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584207
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618594
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108596790

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 108676593) is (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(c3cc(C)cc(C)c3)C2c2ccc(O)c(Cl)c2)c1.
What is the InChIKey of (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is LIMHNRSHIVGZNZ-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H26ClNO5/c1-4-10-35-21-7-5-6-19(14-21)26(32)24-25(18-8-9-23(31)22(29)15-18)30(28(34)27(24)33)20-12-16(2)11-17(3)13-20/h5-9,11-15,25,31-32H,4,10H2,1-3H3/b26-24-.
What are the key properties of (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 491.97 g/mol, XLogP of 6.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108676593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).