(4Z)-2-(3-bromophenyl)-4-[[4-(dipropylamino)phenyl]methylidene]-1,3-oxazol-5-one

C22H23BrN2O2 — CID 171981191

IUPAC(4Z)-2-(3-bromophenyl)-4-[[4-(dipropylamino)phenyl]methylidene]-1,3-oxazol-5-one
SMILESCCCN(CCC)c1ccc(/C=C2\N=C(c3cccc(Br)c3)OC2=O)cc1
InChIInChI=1S/C22H23BrN2O2/c1-3-12-25(13-4-2)19-10-8-16(9-11-19)14-20-22(26)27-21(24-20)17-6-5-7-18(23)15-17/h5-11,14-15H,3-4,12-13H2,1-2H3/b20-14-
InChIKeyRWDYNDFUOAGKSY-ZHZULCJRSA-N
MW427.34 g/mol
LogP5.42
Rot. Bonds7

About (4Z)-2-(3-bromophenyl)-4-[[4-(dipropylamino)phenyl]methylidene]-1,3-oxazol-5-one

(4Z)-2-(3-bromophenyl)-4-[[4-(dipropylamino)phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 171981191) has the molecular formula C22H23BrN2O2 and a molecular weight of 427.34 g/mol. Its IUPAC name is (4Z)-2-(3-bromophenyl)-4-[[4-(dipropylamino)phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(3-bromophenyl)-4-[[4-(dipropylamino)phenyl]methylidene]-1,3-oxazol-5-one
PubChem CID171981191
Molecular FormulaC22H23BrN2O2
Molecular Weight427.34 g/mol
Exact Mass426.09
IUPAC Name(4Z)-2-(3-bromophenyl)-4-[[4-(dipropylamino)phenyl]methylidene]-1,3-oxazol-5-one
SMILESCCCN(CCC)c1ccc(/C=C2\N=C(c3cccc(Br)c3)OC2=O)cc1
InChIInChI=1S/C22H23BrN2O2/c1-3-12-25(13-4-2)19-10-8-16(9-11-19)14-20-22(26)27-21(24-20)17-6-5-7-18(23)15-17/h5-11,14-15H,3-4,12-13H2,1-2H3/b20-14-
InChIKeyRWDYNDFUOAGKSY-ZHZULCJRSA-N
XLogP5.42
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.34
LogP ≤ 55.42
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[[4-(dipropylamino)phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 6138690
(4Z)-2-(3-bromophenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19669648
(4Z)-2-(3-bromophenyl)-4-[(4-methoxy-3-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2199415
(4E)-2-(2-chloro-4,5-difluorophenyl)-4-[[4-(dipropylamino)phenyl]methylidene]-1,3-oxazol-5-one
CID 6261305
4-[(4-bromophenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 740147
4-[(3-bromophenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 2844347
4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3468518
2-(3-bromophenyl)-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 5041455
4-[[4-(dimethylamino)phenyl]methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 2826495
(4Z)-2-(3-bromophenyl)-4-[(2-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1353722
[4-[(Z)-[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] propanoate
CID 19669653
2-(3-bromophenyl)-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 5068286

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(3-bromophenyl)-4-[[4-(dipropylamino)phenyl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(3-bromophenyl)-4-[[4-(dipropylamino)phenyl]methylidene]-1,3-oxazol-5-one (CID 171981191) is (4Z)-2-(3-bromophenyl)-4-[[4-(dipropylamino)phenyl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(3-bromophenyl)-4-[[4-(dipropylamino)phenyl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(3-bromophenyl)-4-[[4-(dipropylamino)phenyl]methylidene]-1,3-oxazol-5-one is CCCN(CCC)c1ccc(/C=C2\N=C(c3cccc(Br)c3)OC2=O)cc1.
What is the InChIKey of (4Z)-2-(3-bromophenyl)-4-[[4-(dipropylamino)phenyl]methylidene]-1,3-oxazol-5-one?
The InChIKey is RWDYNDFUOAGKSY-ZHZULCJRSA-N. The full InChI is InChI=1S/C22H23BrN2O2/c1-3-12-25(13-4-2)19-10-8-16(9-11-19)14-20-22(26)27-21(24-20)17-6-5-7-18(23)15-17/h5-11,14-15H,3-4,12-13H2,1-2H3/b20-14-.
What are the key properties of (4Z)-2-(3-bromophenyl)-4-[[4-(dipropylamino)phenyl]methylidene]-1,3-oxazol-5-one?
(4Z)-2-(3-bromophenyl)-4-[[4-(dipropylamino)phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 427.34 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(3-bromophenyl)-4-[[4-(dipropylamino)phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 171981191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).