(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione

C28H24F3NO6 — CID 108698740

IUPAC(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
SMILESCOc1cccc(C2/C(=C(/O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C28H24F3NO6/c1-16(2)37-20-11-7-17(8-12-20)25(33)23-24(18-5-4-6-22(15-18)36-3)32(27(35)26(23)34)19-9-13-21(14-10-19)38-28(29,30)31/h4-16,24,33H,1-3H3/b25-23-
InChIKeyMDNSMPBLYPAHRF-BZZOAKBMSA-N
MW527.50 g/mol
LogP6.01
Rot. Bonds7

About (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 108698740) has the molecular formula C28H24F3NO6 and a molecular weight of 527.50 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
PubChem CID108698740
Molecular FormulaC28H24F3NO6
Molecular Weight527.50 g/mol
Exact Mass527.16
IUPAC Name(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
SMILESCOc1cccc(C2/C(=C(/O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C28H24F3NO6/c1-16(2)37-20-11-7-17(8-12-20)25(33)23-24(18-5-4-6-22(15-18)36-3)32(27(35)26(23)34)19-9-13-21(14-10-19)38-28(29,30)31/h4-16,24,33H,1-3H3/b25-23-
InChIKeyMDNSMPBLYPAHRF-BZZOAKBMSA-N
XLogP6.01
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.50
LogP ≤ 56.01
H-Bond Donors ≤ 51
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

(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108698731
(4Z)-4-[hydroxy(phenyl)methylidene]-5-(3-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108666859
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108671414
ethyl 4-[(3E)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108699262
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108713169
(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108577278
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(4-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584246
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108698768
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108666857
(4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108698717
(4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108698761
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108666877

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (CID 108698740) is (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is COc1cccc(C2/C(=C(/O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The InChIKey is MDNSMPBLYPAHRF-BZZOAKBMSA-N. The full InChI is InChI=1S/C28H24F3NO6/c1-16(2)37-20-11-7-17(8-12-20)25(33)23-24(18-5-4-6-22(15-18)36-3)32(27(35)26(23)34)19-9-13-21(14-10-19)38-28(29,30)31/h4-16,24,33H,1-3H3/b25-23-.
What are the key properties of (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 527.50 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108698740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).