methyl (E,4Z)-4-[(2Z,4E)-1-acetyl-2-butylidene-4-[ethoxy(phenyl)methylidene]-5-oxopyrrolidin-3-ylidene]-2-methylbut-2-enoate

C25H29NO5 — CID 156743078

IUPACmethyl (E,4Z)-4-[(2Z,4E)-1-acetyl-2-butylidene-4-[ethoxy(phenyl)methylidene]-5-oxopyrrolidin-3-ylidene]-2-methylbut-2-enoate
SMILESCCC/C=C1C(=C\C=C(/C)C(=O)OC)/C(=C(\OCC)c2ccccc2)C(=O)N/1C(C)=O
InChIInChI=1S/C25H29NO5/c1-6-8-14-21-20(16-15-17(3)25(29)30-5)22(24(28)26(21)18(4)27)23(31-7-2)19-12-10-9-11-13-19/h9-16H,6-8H2,1-5H3/b17-15+,20-16+,21-14-,23-22+
InChIKeyOQWNJSPNIUFGNC-QDTLKZOLSA-N
MW423.51 g/mol
LogP4.55
Rot. Bonds7

About methyl (E,4Z)-4-[(2Z,4E)-1-acetyl-2-butylidene-4-[ethoxy(phenyl)methylidene]-5-oxopyrrolidin-3-ylidene]-2-methylbut-2-enoate

methyl (E,4Z)-4-[(2Z,4E)-1-acetyl-2-butylidene-4-[ethoxy(phenyl)methylidene]-5-oxopyrrolidin-3-ylidene]-2-methylbut-2-enoate (PubChem CID 156743078) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is methyl (E,4Z)-4-[(2Z,4E)-1-acetyl-2-butylidene-4-[ethoxy(phenyl)methylidene]-5-oxopyrrolidin-3-ylidene]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E,4Z)-4-[(2Z,4E)-1-acetyl-2-butylidene-4-[ethoxy(phenyl)methylidene]-5-oxopyrrolidin-3-ylidene]-2-methylbut-2-enoate
PubChem CID156743078
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Namemethyl (E,4Z)-4-[(2Z,4E)-1-acetyl-2-butylidene-4-[ethoxy(phenyl)methylidene]-5-oxopyrrolidin-3-ylidene]-2-methylbut-2-enoate
SMILESCCC/C=C1C(=C\C=C(/C)C(=O)OC)/C(=C(\OCC)c2ccccc2)C(=O)N/1C(C)=O
InChIInChI=1S/C25H29NO5/c1-6-8-14-21-20(16-15-17(3)25(29)30-5)22(24(28)26(21)18(4)27)23(31-7-2)19-12-10-9-11-13-19/h9-16H,6-8H2,1-5H3/b17-15+,20-16+,21-14-,23-22+
InChIKeyOQWNJSPNIUFGNC-QDTLKZOLSA-N
XLogP4.55
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-4-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1-pyridinyl]but-2-enoate
CID 22050351
Methyl 4-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1-pyridinyl]but-2-enoate
CID 73861577
1-[(3E)-4-[1-(4-fluorophenyl)ethenoxy]penta-1,3-dien-2-yl]pyrrolidin-2-one
CID 134405081
Methyl 5-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-fluorocyclohexa-1,5-diene-1-carboxylate
CID 164147787
potassium (1Z)-2-methoxy-1-(2-oxo-1-phenylmethoxycarbonylpyrrolidin-3-ylidene)ethanolate
CID 146168299
methyl (2Z)-2-(1,3-dimethyl-5-oxo-4-phenylmethoxypyrrol-2-ylidene)acetate
CID 101467252
(2,5-Dioxopyrrolidin-1-yl) 3-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)propanoate
CID 11234477
(E)-3-[2,2-dimethyl-4-(2-methylpropyl)-3-phenylmethoxycarbonyl-1,3-oxazol-5-yl]prop-2-enoic acid
CID 17914056
Methyl 4-(2-oxo-4-phenylmethoxy-1-pyridinyl)butanoate
CID 18414604
(2,5-Dioxopyrrolidin-1-yl) 3-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)propanoate;hydrochloride
CID 18688773
6-Butyl-4-benzyloxycarbonyl-2-oxo-1,2-dihydropyridine
CID 23352098
ethyl 3-(N-benzyloxycarbonylpyrrolin-2-yl)-2-propenoate
CID 54411454

Frequently Asked Questions

What is the IUPAC name of methyl (E,4Z)-4-[(2Z,4E)-1-acetyl-2-butylidene-4-[ethoxy(phenyl)methylidene]-5-oxopyrrolidin-3-ylidene]-2-methylbut-2-enoate?
The IUPAC name of methyl (E,4Z)-4-[(2Z,4E)-1-acetyl-2-butylidene-4-[ethoxy(phenyl)methylidene]-5-oxopyrrolidin-3-ylidene]-2-methylbut-2-enoate (CID 156743078) is methyl (E,4Z)-4-[(2Z,4E)-1-acetyl-2-butylidene-4-[ethoxy(phenyl)methylidene]-5-oxopyrrolidin-3-ylidene]-2-methylbut-2-enoate.
What is the SMILES notation for methyl (E,4Z)-4-[(2Z,4E)-1-acetyl-2-butylidene-4-[ethoxy(phenyl)methylidene]-5-oxopyrrolidin-3-ylidene]-2-methylbut-2-enoate?
The canonical SMILES for methyl (E,4Z)-4-[(2Z,4E)-1-acetyl-2-butylidene-4-[ethoxy(phenyl)methylidene]-5-oxopyrrolidin-3-ylidene]-2-methylbut-2-enoate is CCC/C=C1C(=C\C=C(/C)C(=O)OC)/C(=C(\OCC)c2ccccc2)C(=O)N/1C(C)=O.
What is the InChIKey of methyl (E,4Z)-4-[(2Z,4E)-1-acetyl-2-butylidene-4-[ethoxy(phenyl)methylidene]-5-oxopyrrolidin-3-ylidene]-2-methylbut-2-enoate?
The InChIKey is OQWNJSPNIUFGNC-QDTLKZOLSA-N. The full InChI is InChI=1S/C25H29NO5/c1-6-8-14-21-20(16-15-17(3)25(29)30-5)22(24(28)26(21)18(4)27)23(31-7-2)19-12-10-9-11-13-19/h9-16H,6-8H2,1-5H3/b17-15+,20-16+,21-14-,23-22+.
What are the key properties of methyl (E,4Z)-4-[(2Z,4E)-1-acetyl-2-butylidene-4-[ethoxy(phenyl)methylidene]-5-oxopyrrolidin-3-ylidene]-2-methylbut-2-enoate?
methyl (E,4Z)-4-[(2Z,4E)-1-acetyl-2-butylidene-4-[ethoxy(phenyl)methylidene]-5-oxopyrrolidin-3-ylidene]-2-methylbut-2-enoate has a molecular weight of 423.51 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4Z)-4-[(2Z,4E)-1-acetyl-2-butylidene-4-[ethoxy(phenyl)methylidene]-5-oxopyrrolidin-3-ylidene]-2-methylbut-2-enoate is sourced from PubChem (CID 156743078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).