(4E)-2-(3,4-dichlorophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one

C21H19Cl2NO3 — CID 2398866

IUPAC(4E)-2-(3,4-dichlorophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one
SMILESCC(C)CCOc1ccc(/C=C2/N=C(c3ccc(Cl)c(Cl)c3)OC2=O)cc1
InChIInChI=1S/C21H19Cl2NO3/c1-13(2)9-10-26-16-6-3-14(4-7-16)11-19-21(25)27-20(24-19)15-5-8-17(22)18(23)12-15/h3-8,11-13H,9-10H2,1-2H3/b19-11+
InChIKeyJBBRIOAXMHGQHX-YBFXNURJSA-N
MW404.29 g/mol
LogP5.76
Rot. Bonds6

About (4E)-2-(3,4-dichlorophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one

(4E)-2-(3,4-dichlorophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 2398866) has the molecular formula C21H19Cl2NO3 and a molecular weight of 404.29 g/mol. Its IUPAC name is (4E)-2-(3,4-dichlorophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(3,4-dichlorophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one
PubChem CID2398866
Molecular FormulaC21H19Cl2NO3
Molecular Weight404.29 g/mol
Exact Mass403.07
IUPAC Name(4E)-2-(3,4-dichlorophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one
SMILESCC(C)CCOc1ccc(/C=C2/N=C(c3ccc(Cl)c(Cl)c3)OC2=O)cc1
InChIInChI=1S/C21H19Cl2NO3/c1-13(2)9-10-26-16-6-3-14(4-7-16)11-19-21(25)27-20(24-19)15-5-8-17(22)18(23)12-15/h3-8,11-13H,9-10H2,1-2H3/b19-11+
InChIKeyJBBRIOAXMHGQHX-YBFXNURJSA-N
XLogP5.76
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.29
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4E)-2-(3,4-dichlorophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-chlorophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 4185168
(4Z)-2-(4-bromophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 2398103
(4Z)-2-(3,4-dichlorophenyl)-4-[[4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 19672856
(4Z)-4-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19672771
(4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668255
(4E)-2-(3-chloro-4-methylphenyl)-4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 126213271
(4E)-4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 2266772
(4E)-2-(4-butoxyphenyl)-4-[(4-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2301377
(4Z)-2-(3,4-dichlorophenyl)-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19672721
(4Z)-2-(3,4-dichlorophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19672590
(4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
CID 19671550
[4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
CID 19672998

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(3,4-dichlorophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(3,4-dichlorophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one (CID 2398866) is (4E)-2-(3,4-dichlorophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(3,4-dichlorophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(3,4-dichlorophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one is CC(C)CCOc1ccc(/C=C2/N=C(c3ccc(Cl)c(Cl)c3)OC2=O)cc1.
What is the InChIKey of (4E)-2-(3,4-dichlorophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one?
The InChIKey is JBBRIOAXMHGQHX-YBFXNURJSA-N. The full InChI is InChI=1S/C21H19Cl2NO3/c1-13(2)9-10-26-16-6-3-14(4-7-16)11-19-21(25)27-20(24-19)15-5-8-17(22)18(23)12-15/h3-8,11-13H,9-10H2,1-2H3/b19-11+.
What are the key properties of (4E)-2-(3,4-dichlorophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one?
(4E)-2-(3,4-dichlorophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 404.29 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(3,4-dichlorophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 2398866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).