[4-[(3Z)-3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

C24H25NO6 — CID 108611066

IUPAC[4-[(3Z)-3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCOCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(C)cc2)C1c1ccc(OC(C)=O)cc1
InChIInChI=1S/C24H25NO6/c1-15-5-7-18(8-6-15)22(27)20-21(17-9-11-19(12-10-17)31-16(2)26)25(13-4-14-30-3)24(29)23(20)28/h5-12,21,27H,4,13-14H2,1-3H3/b22-20-
InChIKeyGRSDZWKWLULYIM-XDOYNYLZSA-N
MW423.47 g/mol
LogP3.38
Rot. Bonds7

About [4-[(3Z)-3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

[4-[(3Z)-3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108611066) has the molecular formula C24H25NO6 and a molecular weight of 423.47 g/mol. Its IUPAC name is [4-[(3Z)-3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(3Z)-3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
PubChem CID108611066
Molecular FormulaC24H25NO6
Molecular Weight423.47 g/mol
Exact Mass423.17
IUPAC Name[4-[(3Z)-3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCOCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(C)cc2)C1c1ccc(OC(C)=O)cc1
InChIInChI=1S/C24H25NO6/c1-15-5-7-18(8-6-15)22(27)20-21(17-9-11-19(12-10-17)31-16(2)26)25(13-4-14-30-3)24(29)23(20)28/h5-12,21,27H,4,13-14H2,1-3H3/b22-20-
InChIKeyGRSDZWKWLULYIM-XDOYNYLZSA-N
XLogP3.38
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[4-[(3Z)-1-butyl-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108663458
(4E,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98378908
(4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98367551
[4-[(3Z)-3-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108663338
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 40504360
(5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 7432694
5-(4-butoxyphenyl)-4-[hydroxy-[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 3688509
(4E,5S)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98321464
(4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98367409
5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 3646308
(4E,5S)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98366847
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6997030

Frequently Asked Questions

What is the IUPAC name of [4-[(3Z)-3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The IUPAC name of [4-[(3Z)-3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108611066) is [4-[(3Z)-3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[(3Z)-3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The canonical SMILES for [4-[(3Z)-3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is COCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(C)cc2)C1c1ccc(OC(C)=O)cc1.
What is the InChIKey of [4-[(3Z)-3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The InChIKey is GRSDZWKWLULYIM-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H25NO6/c1-15-5-7-18(8-6-15)22(27)20-21(17-9-11-19(12-10-17)31-16(2)26)25(13-4-14-30-3)24(29)23(20)28/h5-12,21,27H,4,13-14H2,1-3H3/b22-20-.
What are the key properties of [4-[(3Z)-3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
[4-[(3Z)-3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 423.47 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3Z)-3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108611066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).