(4Z)-2-[(E)-2-(4-methylphenyl)ethenyl]-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one

C20H13NO4 — CID 6288484

IUPAC(4Z)-2-[(E)-2-(4-methylphenyl)ethenyl]-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one
SMILESCc1ccc(/C=C/C2=N/C(=C3\OC(=O)c4ccccc43)C(=O)O2)cc1
InChIInChI=1S/C20H13NO4/c1-12-6-8-13(9-7-12)10-11-16-21-17(20(23)24-16)18-14-4-2-3-5-15(14)19(22)25-18/h2-11H,1H3/b11-10+,18-17-
InChIKeyLUJHKKSVXMTBNO-CEXYTHCSSA-N
MW331.33 g/mol
LogP3.50
Rot. Bonds2

About (4Z)-2-[(E)-2-(4-methylphenyl)ethenyl]-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one

(4Z)-2-[(E)-2-(4-methylphenyl)ethenyl]-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one (PubChem CID 6288484) has the molecular formula C20H13NO4 and a molecular weight of 331.33 g/mol. Its IUPAC name is (4Z)-2-[(E)-2-(4-methylphenyl)ethenyl]-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-[(E)-2-(4-methylphenyl)ethenyl]-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one
PubChem CID6288484
Molecular FormulaC20H13NO4
Molecular Weight331.33 g/mol
Exact Mass331.08
IUPAC Name(4Z)-2-[(E)-2-(4-methylphenyl)ethenyl]-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one
SMILESCc1ccc(/C=C/C2=N/C(=C3\OC(=O)c4ccccc43)C(=O)O2)cc1
InChIInChI=1S/C20H13NO4/c1-12-6-8-13(9-7-12)10-11-16-21-17(20(23)24-16)18-14-4-2-3-5-15(14)19(22)25-18/h2-11H,1H3/b11-10+,18-17-
InChIKeyLUJHKKSVXMTBNO-CEXYTHCSSA-N
XLogP3.50
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[(4-methylphenyl)methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one
CID 6143864
4-benzylidene-2-[2-(4-methylphenyl)ethenyl]-1,3-oxazol-5-one
CID 5056373
(4E)-4-[(4-methoxyphenyl)methylidene]-2-[(E)-2-(4-methylphenyl)ethenyl]-1,3-oxazol-5-one
CID 6952346
(4Z)-2-(4-tert-butylphenyl)-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one
CID 171979705
2-[2-(4-methylphenyl)ethenyl]-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
CID 3256122
(4E)-2-(4-bromophenyl)-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one
CID 6520135
2-[(Z)-2-(4-methylphenyl)ethenyl]anthracene-9,10-dione
CID 15152091
2-[2-[(E)-2-(4-methylphenyl)ethenyl]phenyl]isoindole-1,3-dione
CID 122192267
4-[(2,5-dimethoxyphenyl)methylidene]-2-[2-(4-methylphenyl)ethenyl]-1,3-oxazol-5-one
CID 5218050
methane;1-methyl-4-[(E)-2-phenylethenyl]benzene
CID 144677664
[3-[[2-[2-(4-methylphenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 3331268
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 91206086

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-[(E)-2-(4-methylphenyl)ethenyl]-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-[(E)-2-(4-methylphenyl)ethenyl]-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one (CID 6288484) is (4Z)-2-[(E)-2-(4-methylphenyl)ethenyl]-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-[(E)-2-(4-methylphenyl)ethenyl]-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-[(E)-2-(4-methylphenyl)ethenyl]-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one is Cc1ccc(/C=C/C2=N/C(=C3\OC(=O)c4ccccc43)C(=O)O2)cc1.
What is the InChIKey of (4Z)-2-[(E)-2-(4-methylphenyl)ethenyl]-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one?
The InChIKey is LUJHKKSVXMTBNO-CEXYTHCSSA-N. The full InChI is InChI=1S/C20H13NO4/c1-12-6-8-13(9-7-12)10-11-16-21-17(20(23)24-16)18-14-4-2-3-5-15(14)19(22)25-18/h2-11H,1H3/b11-10+,18-17-.
What are the key properties of (4Z)-2-[(E)-2-(4-methylphenyl)ethenyl]-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one?
(4Z)-2-[(E)-2-(4-methylphenyl)ethenyl]-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one has a molecular weight of 331.33 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-[(E)-2-(4-methylphenyl)ethenyl]-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one is sourced from PubChem (CID 6288484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).