(4Z)-4-[[4-[2-chloroethyl(methyl)amino]phenyl]methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one

C21H19ClN2O2 — CID 5431461

IUPAC(4Z)-4-[[4-[2-chloroethyl(methyl)amino]phenyl]methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one
SMILESCN(CCCl)c1ccc(/C=C2\N=C(/C=C/c3ccccc3)OC2=O)cc1
InChIInChI=1S/C21H19ClN2O2/c1-24(14-13-22)18-10-7-17(8-11-18)15-19-21(25)26-20(23-19)12-9-16-5-3-2-4-6-16/h2-12,15H,13-14H2,1H3/b12-9+,19-15-
InChIKeyYOOKDLGLXFTBFK-YDJMSOKMSA-N
MW366.85 g/mol
LogP4.37
Rot. Bonds6

About (4Z)-4-[[4-[2-chloroethyl(methyl)amino]phenyl]methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one

(4Z)-4-[[4-[2-chloroethyl(methyl)amino]phenyl]methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one (PubChem CID 5431461) has the molecular formula C21H19ClN2O2 and a molecular weight of 366.85 g/mol. Its IUPAC name is (4Z)-4-[[4-[2-chloroethyl(methyl)amino]phenyl]methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[4-[2-chloroethyl(methyl)amino]phenyl]methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one
PubChem CID5431461
Molecular FormulaC21H19ClN2O2
Molecular Weight366.85 g/mol
Exact Mass366.11
IUPAC Name(4Z)-4-[[4-[2-chloroethyl(methyl)amino]phenyl]methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one
SMILESCN(CCCl)c1ccc(/C=C2\N=C(/C=C/c3ccccc3)OC2=O)cc1
InChIInChI=1S/C21H19ClN2O2/c1-24(14-13-22)18-10-7-17(8-11-18)15-19-21(25)26-20(23-19)12-9-16-5-3-2-4-6-16/h2-12,15H,13-14H2,1H3/b12-9+,19-15-
InChIKeyYOOKDLGLXFTBFK-YDJMSOKMSA-N
XLogP4.37
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one
CID 743940
(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one
CID 6072081
(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-methylsulfanylphenyl)methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one
CID 6368377
(4E)-4-[(4-ethoxyphenyl)methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one
CID 6367904
(4E)-2-[(E)-2-(4-chlorophenyl)ethenyl]-4-[(4-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 6534113
4-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazol-5-one
CID 155277952
N-[4-[(Z)-[5-oxo-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-ylidene]methyl]phenyl]acetamide
CID 6272529
4-benzylidene-2-[2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 3377433
4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(2-methoxyphenyl)ethenyl]-1,3-oxazol-5-one
CID 5099786
4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3468518

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[4-[2-chloroethyl(methyl)amino]phenyl]methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[[4-[2-chloroethyl(methyl)amino]phenyl]methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one (CID 5431461) is (4Z)-4-[[4-[2-chloroethyl(methyl)amino]phenyl]methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[4-[2-chloroethyl(methyl)amino]phenyl]methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[4-[2-chloroethyl(methyl)amino]phenyl]methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one is CN(CCCl)c1ccc(/C=C2\N=C(/C=C/c3ccccc3)OC2=O)cc1.
What is the InChIKey of (4Z)-4-[[4-[2-chloroethyl(methyl)amino]phenyl]methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one?
The InChIKey is YOOKDLGLXFTBFK-YDJMSOKMSA-N. The full InChI is InChI=1S/C21H19ClN2O2/c1-24(14-13-22)18-10-7-17(8-11-18)15-19-21(25)26-20(23-19)12-9-16-5-3-2-4-6-16/h2-12,15H,13-14H2,1H3/b12-9+,19-15-.
What are the key properties of (4Z)-4-[[4-[2-chloroethyl(methyl)amino]phenyl]methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one?
(4Z)-4-[[4-[2-chloroethyl(methyl)amino]phenyl]methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one has a molecular weight of 366.85 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[4-[2-chloroethyl(methyl)amino]phenyl]methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one is sourced from PubChem (CID 5431461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).