[3-[(3E)-3-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

C27H31NO7 — CID 108611265

IUPAC[3-[(3E)-3-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCOCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)c(C)c2)C1c1cccc(OC(C)=O)c1
InChIInChI=1S/C27H31NO7/c1-16(2)34-22-11-10-20(14-17(22)3)25(30)23-24(19-8-6-9-21(15-19)35-18(4)29)28(12-7-13-33-5)27(32)26(23)31/h6,8-11,14-16,24,30H,7,12-13H2,1-5H3/b25-23+
InChIKeyUNWJOQLVWRZWTJ-WJTDDFOZSA-N
MW481.55 g/mol
LogP4.17
Rot. Bonds9

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

[3-[(3E)-3-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108611265) has the molecular formula C27H31NO7 and a molecular weight of 481.55 g/mol. Its IUPAC name is [3-[(3E)-3-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(3E)-3-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
PubChem CID108611265
Molecular FormulaC27H31NO7
Molecular Weight481.55 g/mol
Exact Mass481.21
IUPAC Name[3-[(3E)-3-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCOCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)c(C)c2)C1c1cccc(OC(C)=O)c1
InChIInChI=1S/C27H31NO7/c1-16(2)34-22-11-10-20(14-17(22)3)25(30)23-24(19-8-6-9-21(15-19)35-18(4)29)28(12-7-13-33-5)27(32)26(23)31/h6,8-11,14-16,24,30H,7,12-13H2,1-5H3/b25-23+
InChIKeyUNWJOQLVWRZWTJ-WJTDDFOZSA-N
XLogP4.17
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108619779
[3-[(3Z)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611250
(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 108712752
(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586779
(4E)-1-butyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621575
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586596
(4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621492
(5R)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 40909737
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586562
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586573
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108693331
(4E)-1-butyl-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621576

Frequently Asked Questions

What is the IUPAC name of [3-[(3E)-3-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The IUPAC name of [3-[(3E)-3-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108611265) is [3-[(3E)-3-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.
What is the SMILES notation for [3-[(3E)-3-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The canonical SMILES for [3-[(3E)-3-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)c(C)c2)C1c1cccc(OC(C)=O)c1.
What is the InChIKey of [3-[(3E)-3-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The InChIKey is UNWJOQLVWRZWTJ-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H31NO7/c1-16(2)34-22-11-10-20(14-17(22)3)25(30)23-24(19-8-6-9-21(15-19)35-18(4)29)28(12-7-13-33-5)27(32)26(23)31/h6,8-11,14-16,24,30H,7,12-13H2,1-5H3/b25-23+.
What are the key properties of [3-[(3E)-3-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
[3-[(3E)-3-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 481.55 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3E)-3-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108611265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).