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

C24H17Cl2NO3 — CID 2266772

IUPAC(4E)-4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
SMILESCc1ccc(C2=N/C(=C/c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(=O)O2)cc1
InChIInChI=1S/C24H17Cl2NO3/c1-15-2-7-18(8-3-15)23-27-22(24(28)30-23)13-16-4-9-19(10-5-16)29-14-17-6-11-20(25)21(26)12-17/h2-13H,14H2,1H3/b22-13+
InChIKeyALFPVIBMNLCUOR-LPYMAVHISA-N
MW438.31 g/mol
LogP6.23
Rot. Bonds5

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

(4E)-4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one (PubChem CID 2266772) has the molecular formula C24H17Cl2NO3 and a molecular weight of 438.31 g/mol. Its IUPAC name is (4E)-4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
PubChem CID2266772
Molecular FormulaC24H17Cl2NO3
Molecular Weight438.31 g/mol
Exact Mass437.06
IUPAC Name(4E)-4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
SMILESCc1ccc(C2=N/C(=C/c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(=O)O2)cc1
InChIInChI=1S/C24H17Cl2NO3/c1-15-2-7-18(8-3-15)23-27-22(24(28)30-23)13-16-4-9-19(10-5-16)29-14-17-6-11-20(25)21(26)12-17/h2-13H,14H2,1H3/b22-13+
InChIKeyALFPVIBMNLCUOR-LPYMAVHISA-N
XLogP6.23
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.31
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4E)-2-(3-chloro-4-methylphenyl)-4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 126213271
(4Z)-4-[[4-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19662014
(4Z)-2-(3,4-dichlorophenyl)-4-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19672696
(4Z)-2-(2-chlorophenyl)-4-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19664071
(4Z)-2-(2,4-dichlorophenyl)-4-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19670106
(4Z)-2-(3,4-dichlorophenyl)-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19672721
(4E)-4-[(3,4-dichlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 2266702
(4E)-4-[(4-ethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 740848
(4Z)-4-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665456
(4Z)-4-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 19669962
(4Z)-2-(4-butoxyphenyl)-4-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 126010658
(4Z)-4-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19672771

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one (CID 2266772) is (4E)-4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one is Cc1ccc(C2=N/C(=C/c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(=O)O2)cc1.
What is the InChIKey of (4E)-4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
The InChIKey is ALFPVIBMNLCUOR-LPYMAVHISA-N. The full InChI is InChI=1S/C24H17Cl2NO3/c1-15-2-7-18(8-3-15)23-27-22(24(28)30-23)13-16-4-9-19(10-5-16)29-14-17-6-11-20(25)21(26)12-17/h2-13H,14H2,1H3/b22-13+.
What are the key properties of (4E)-4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
(4E)-4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 438.31 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 2266772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).