[3-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

C30H29NO6 — CID 108688166

IUPAC[3-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC(C)C)cc3)C2c2cccc(OC(C)=O)c2)cc1
InChIInChI=1S/C30H29NO6/c1-5-20-9-13-23(14-10-20)31-27(22-7-6-8-25(17-22)37-19(4)32)26(29(34)30(31)35)28(33)21-11-15-24(16-12-21)36-18(2)3/h6-18,27,33H,5H2,1-4H3/b28-26-
InChIKeyUAYWHPZHIQCGOM-SGEDCAFJSA-N
MW499.56 g/mol
LogP5.59
Rot. Bonds7

About [3-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

[3-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108688166) has the molecular formula C30H29NO6 and a molecular weight of 499.56 g/mol. Its IUPAC name is [3-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
PubChem CID108688166
Molecular FormulaC30H29NO6
Molecular Weight499.56 g/mol
Exact Mass499.20
IUPAC Name[3-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC(C)C)cc3)C2c2cccc(OC(C)=O)c2)cc1
InChIInChI=1S/C30H29NO6/c1-5-20-9-13-23(14-10-20)31-27(22-7-6-8-25(17-22)37-19(4)32)26(29(34)30(31)35)28(33)21-11-15-24(16-12-21)36-18(2)3/h6-18,27,33H,5H2,1-4H3/b28-26-
InChIKeyUAYWHPZHIQCGOM-SGEDCAFJSA-N
XLogP5.59
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.56
LogP ≤ 55.59
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4Z)-1-[4-(dimethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108721222
(4Z)-5-(4-ethylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108683700
(4E)-5-(4-ethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108683708
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108671414
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-phenyl-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586051
[3-[(3E)-3-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688176
ethyl 4-[(3E)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108699262
[3-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688154
2-[4-[(3Z)-3-[(4-ethylphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108666703
[3-[(3E)-3-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688124
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108720352
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108721417

Frequently Asked Questions

What is the IUPAC name of [3-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The IUPAC name of [3-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108688166) is [3-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.
What is the SMILES notation for [3-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The canonical SMILES for [3-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is CCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC(C)C)cc3)C2c2cccc(OC(C)=O)c2)cc1.
What is the InChIKey of [3-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The InChIKey is UAYWHPZHIQCGOM-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H29NO6/c1-5-20-9-13-23(14-10-20)31-27(22-7-6-8-25(17-22)37-19(4)32)26(29(34)30(31)35)28(33)21-11-15-24(16-12-21)36-18(2)3/h6-18,27,33H,5H2,1-4H3/b28-26-.
What are the key properties of [3-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
[3-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 499.56 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108688166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).