(4E)-3-but-3-enoxy-4-[(2-methylphenyl)methylidene]-1-phenylpyrrolidine-2,5-dione

C22H21NO3 — CID 170912665

IUPAC(4E)-3-but-3-enoxy-4-[(2-methylphenyl)methylidene]-1-phenylpyrrolidine-2,5-dione
SMILESC=CCCOC1C(=O)N(c2ccccc2)C(=O)/C1=C/c1ccccc1C
InChIInChI=1S/C22H21NO3/c1-3-4-14-26-20-19(15-17-11-9-8-10-16(17)2)21(24)23(22(20)25)18-12-6-5-7-13-18/h3,5-13,15,20H,1,4,14H2,2H3/b19-15+
InChIKeyHAAUIXVNEOZBSS-XDJHFCHBSA-N
MW347.41 g/mol
LogP3.91
Rot. Bonds6

About (4E)-3-but-3-enoxy-4-[(2-methylphenyl)methylidene]-1-phenylpyrrolidine-2,5-dione

(4E)-3-but-3-enoxy-4-[(2-methylphenyl)methylidene]-1-phenylpyrrolidine-2,5-dione (PubChem CID 170912665) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is (4E)-3-but-3-enoxy-4-[(2-methylphenyl)methylidene]-1-phenylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(4E)-3-but-3-enoxy-4-[(2-methylphenyl)methylidene]-1-phenylpyrrolidine-2,5-dione
PubChem CID170912665
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name(4E)-3-but-3-enoxy-4-[(2-methylphenyl)methylidene]-1-phenylpyrrolidine-2,5-dione
SMILESC=CCCOC1C(=O)N(c2ccccc2)C(=O)/C1=C/c1ccccc1C
InChIInChI=1S/C22H21NO3/c1-3-4-14-26-20-19(15-17-11-9-8-10-16(17)2)21(24)23(22(20)25)18-12-6-5-7-13-18/h3,5-13,15,20H,1,4,14H2,2H3/b19-15+
InChIKeyHAAUIXVNEOZBSS-XDJHFCHBSA-N
XLogP3.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(5E)-1-benzyl-5-[(2-methylphenyl)methylidene]-3-phenyl-1,3-diazinane-2,4-dione
CID 102291317
(5Z)-1-(4-bromophenyl)-5-[(2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1361957
3-chloro-1-phenyl-4-prop-2-enyliminopyrrolidine-2,5-dione
CID 6995900
4-[(5Z)-5-[(2-methylphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 2289222
5-[(2-methylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2879613
but-3-enyl 2-diazo-2-phenylacetate
CID 122367366
ethyl 4-[(2-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate
CID 990116
3-[5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 4761979
[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-bis(prop-2-enyl)azanium
CID 7439653
(2Z,4E)-2,4-bis[(2-methylphenyl)methylidene]-5-phenylthiolan-3-one
CID 102404590
methyl (4Z)-4-[(2-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate
CID 126006356
(5Z)-3-(4-acetylphenyl)-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6135988

Frequently Asked Questions

What is the IUPAC name of (4E)-3-but-3-enoxy-4-[(2-methylphenyl)methylidene]-1-phenylpyrrolidine-2,5-dione?
The IUPAC name of (4E)-3-but-3-enoxy-4-[(2-methylphenyl)methylidene]-1-phenylpyrrolidine-2,5-dione (CID 170912665) is (4E)-3-but-3-enoxy-4-[(2-methylphenyl)methylidene]-1-phenylpyrrolidine-2,5-dione.
What is the SMILES notation for (4E)-3-but-3-enoxy-4-[(2-methylphenyl)methylidene]-1-phenylpyrrolidine-2,5-dione?
The canonical SMILES for (4E)-3-but-3-enoxy-4-[(2-methylphenyl)methylidene]-1-phenylpyrrolidine-2,5-dione is C=CCCOC1C(=O)N(c2ccccc2)C(=O)/C1=C/c1ccccc1C.
What is the InChIKey of (4E)-3-but-3-enoxy-4-[(2-methylphenyl)methylidene]-1-phenylpyrrolidine-2,5-dione?
The InChIKey is HAAUIXVNEOZBSS-XDJHFCHBSA-N. The full InChI is InChI=1S/C22H21NO3/c1-3-4-14-26-20-19(15-17-11-9-8-10-16(17)2)21(24)23(22(20)25)18-12-6-5-7-13-18/h3,5-13,15,20H,1,4,14H2,2H3/b19-15+.
What are the key properties of (4E)-3-but-3-enoxy-4-[(2-methylphenyl)methylidene]-1-phenylpyrrolidine-2,5-dione?
(4E)-3-but-3-enoxy-4-[(2-methylphenyl)methylidene]-1-phenylpyrrolidine-2,5-dione has a molecular weight of 347.41 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-but-3-enoxy-4-[(2-methylphenyl)methylidene]-1-phenylpyrrolidine-2,5-dione is sourced from PubChem (CID 170912665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).