(4E)-4-[(2Z)-2-benzylidenebutylidene]-2-phenyl-1,3-oxazol-5-one

C20H17NO2 — CID 876956

IUPAC(4E)-4-[(2Z)-2-benzylidenebutylidene]-2-phenyl-1,3-oxazol-5-one
SMILESCCC(=C/c1ccccc1)/C=C1/N=C(c2ccccc2)OC1=O
InChIInChI=1S/C20H17NO2/c1-2-15(13-16-9-5-3-6-10-16)14-18-20(22)23-19(21-18)17-11-7-4-8-12-17/h3-14H,2H2,1H3/b15-13-,18-14+
InChIKeyPOJBXWLZQBCQMO-CPWRVNHJSA-N
MW303.36 g/mol
LogP4.37
Rot. Bonds4

About (4E)-4-[(2Z)-2-benzylidenebutylidene]-2-phenyl-1,3-oxazol-5-one

(4E)-4-[(2Z)-2-benzylidenebutylidene]-2-phenyl-1,3-oxazol-5-one (PubChem CID 876956) has the molecular formula C20H17NO2 and a molecular weight of 303.36 g/mol. Its IUPAC name is (4E)-4-[(2Z)-2-benzylidenebutylidene]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(2Z)-2-benzylidenebutylidene]-2-phenyl-1,3-oxazol-5-one
PubChem CID876956
Molecular FormulaC20H17NO2
Molecular Weight303.36 g/mol
Exact Mass303.13
IUPAC Name(4E)-4-[(2Z)-2-benzylidenebutylidene]-2-phenyl-1,3-oxazol-5-one
SMILESCCC(=C/c1ccccc1)/C=C1/N=C(c2ccccc2)OC1=O
InChIInChI=1S/C20H17NO2/c1-2-15(13-16-9-5-3-6-10-16)14-18-20(22)23-19(21-18)17-11-7-4-8-12-17/h3-14H,2H2,1H3/b15-13-,18-14+
InChIKeyPOJBXWLZQBCQMO-CPWRVNHJSA-N
XLogP4.37
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[(2E)-2-benzylidenebutylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 2203759
(4Z)-4-[(2E)-2-benzylidenebutylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 171985814
(4Z)-2-(4-fluorophenyl)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
CID 6393867
(4Z)-2-(4-methoxyphenyl)-4-(2-methyl-3-phenylprop-2-enylidene)-1,3-oxazol-5-one
CID 6952332
(4Z)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668266
(4E)-4-[(Z)-2-chloro-3-phenylprop-2-enylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 6268001
(4E)-2-(3-chlorophenyl)-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
CID 689267
(4E)-2-(3-bromophenyl)-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
CID 6990746
(4Z)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 6377088
(4Z)-4-(3-methylbut-2-enylidene)-2-phenyl-1,3-oxazol-5-one
CID 42603547
(4Z)-4-(chloromethylidene)-2-phenyl-1,3-oxazol-5-one
CID 5369649
(4E)-2-phenyl-4-[(4-phenylphenyl)methylidene]-1,3-oxazol-5-one
CID 690059

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2Z)-2-benzylidenebutylidene]-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(2Z)-2-benzylidenebutylidene]-2-phenyl-1,3-oxazol-5-one (CID 876956) is (4E)-4-[(2Z)-2-benzylidenebutylidene]-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(2Z)-2-benzylidenebutylidene]-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(2Z)-2-benzylidenebutylidene]-2-phenyl-1,3-oxazol-5-one is CCC(=C/c1ccccc1)/C=C1/N=C(c2ccccc2)OC1=O.
What is the InChIKey of (4E)-4-[(2Z)-2-benzylidenebutylidene]-2-phenyl-1,3-oxazol-5-one?
The InChIKey is POJBXWLZQBCQMO-CPWRVNHJSA-N. The full InChI is InChI=1S/C20H17NO2/c1-2-15(13-16-9-5-3-6-10-16)14-18-20(22)23-19(21-18)17-11-7-4-8-12-17/h3-14H,2H2,1H3/b15-13-,18-14+.
What are the key properties of (4E)-4-[(2Z)-2-benzylidenebutylidene]-2-phenyl-1,3-oxazol-5-one?
(4E)-4-[(2Z)-2-benzylidenebutylidene]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 303.36 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2Z)-2-benzylidenebutylidene]-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 876956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).