[4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

C27H31NO8 — CID 108611052

IUPAC[4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCOC)C2c2ccc(OC(C)=O)cc2)c(OCC)c1
InChIInChI=1S/C27H31NO8/c1-5-34-20-12-13-21(22(16-20)35-6-2)25(30)23-24(18-8-10-19(11-9-18)36-17(3)29)28(14-7-15-33-4)27(32)26(23)31/h8-13,16,24,30H,5-7,14-15H2,1-4H3/b25-23-
InChIKeyLPHBADPJTDQIBH-BZZOAKBMSA-N
MW497.54 g/mol
LogP3.87
Rot. Bonds11

About [4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

[4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108611052) has the molecular formula C27H31NO8 and a molecular weight of 497.54 g/mol. Its IUPAC name is [4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
PubChem CID108611052
Molecular FormulaC27H31NO8
Molecular Weight497.54 g/mol
Exact Mass497.20
IUPAC Name[4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCOC)C2c2ccc(OC(C)=O)cc2)c(OCC)c1
InChIInChI=1S/C27H31NO8/c1-5-34-20-12-13-21(22(16-20)35-6-2)25(30)23-24(18-8-10-19(11-9-18)36-17(3)29)28(14-7-15-33-4)27(32)26(23)31/h8-13,16,24,30H,5-7,14-15H2,1-4H3/b25-23-
InChIKeyLPHBADPJTDQIBH-BZZOAKBMSA-N
XLogP3.87
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631154
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108576819
(5R)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 27882748
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-pentyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108635014
(4Z)-1-butyl-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617672
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108588741
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108618003
(4E)-5-(4-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6169963
[4-[(3Z)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108663347
[4-[(3Z)-3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611066
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108635580
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618348

Frequently Asked Questions

What is the IUPAC name of [4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The IUPAC name of [4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108611052) is [4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The canonical SMILES for [4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCOC)C2c2ccc(OC(C)=O)cc2)c(OCC)c1.
What is the InChIKey of [4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The InChIKey is LPHBADPJTDQIBH-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H31NO8/c1-5-34-20-12-13-21(22(16-20)35-6-2)25(30)23-24(18-8-10-19(11-9-18)36-17(3)29)28(14-7-15-33-4)27(32)26(23)31/h8-13,16,24,30H,5-7,14-15H2,1-4H3/b25-23-.
What are the key properties of [4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
[4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 497.54 g/mol, XLogP of 3.87, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108611052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).