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

C30H30ClNO5 — CID 108676718

IUPAC(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(4-ethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(CC)cc3)C2c2ccc(O)c(Cl)c2)cc1
InChIInChI=1S/C30H30ClNO5/c1-3-5-6-17-37-23-14-9-20(10-15-23)28(34)26-27(21-11-16-25(33)24(31)18-21)32(30(36)29(26)35)22-12-7-19(4-2)8-13-22/h7-16,18,27,33-34H,3-6,17H2,1-2H3/b28-26-
InChIKeyRJGCOTJKYDBABG-SGEDCAFJSA-N
MW520.03 g/mol
LogP6.80
Rot. Bonds9

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

(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(4-ethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108676718) has the molecular formula C30H30ClNO5 and a molecular weight of 520.03 g/mol. Its IUPAC name is (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(4-ethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(4-ethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108676718
Molecular FormulaC30H30ClNO5
Molecular Weight520.03 g/mol
Exact Mass519.18
IUPAC Name(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(4-ethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(CC)cc3)C2c2ccc(O)c(Cl)c2)cc1
InChIInChI=1S/C30H30ClNO5/c1-3-5-6-17-37-23-14-9-20(10-15-23)28(34)26-27(21-11-16-25(33)24(31)18-21)32(30(36)29(26)35)22-12-7-19(4-2)8-13-22/h7-16,18,27,33-34H,3-6,17H2,1-2H3/b28-26-
InChIKeyRJGCOTJKYDBABG-SGEDCAFJSA-N
XLogP6.80
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.03
LogP ≤ 56.80
H-Bond Donors ≤ 52
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

(4E)-5-(3-chloro-4-hydroxyphenyl)-1-(3,4-dimethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108676892
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108676457
(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108676709
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108676713
(4Z)-1-(4-ethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632717
(4E)-1-(3,5-dichlorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108669153
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108675212
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108596832
methyl 2-[4-[(3E)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108669240
N-[3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108683822
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108676797
ethyl 4-[(3E)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108682002

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(4-ethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(4-ethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 108676718) is (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(4-ethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(4-ethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(4-ethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(CC)cc3)C2c2ccc(O)c(Cl)c2)cc1.
What is the InChIKey of (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(4-ethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is RJGCOTJKYDBABG-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H30ClNO5/c1-3-5-6-17-37-23-14-9-20(10-15-23)28(34)26-27(21-11-16-25(33)24(31)18-21)32(30(36)29(26)35)22-12-7-19(4-2)8-13-22/h7-16,18,27,33-34H,3-6,17H2,1-2H3/b28-26-.
What are the key properties of (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(4-ethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione?
(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(4-ethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 520.03 g/mol, XLogP of 6.80, 9 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-(4-ethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108676718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).