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

C24H17Cl2NO3 — CID 126211922

IUPAC(4E)-2-(3-chloro-4-methylphenyl)-4-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
SMILESCc1ccc(C2=N/C(=C/c3cccc(OCc4ccccc4Cl)c3)C(=O)O2)cc1Cl
InChIInChI=1S/C24H17Cl2NO3/c1-15-9-10-17(13-21(15)26)23-27-22(24(28)30-23)12-16-5-4-7-19(11-16)29-14-18-6-2-3-8-20(18)25/h2-13H,14H2,1H3/b22-12+
InChIKeyFFMZAPABKGKKJO-WSDLNYQXSA-N
MW438.31 g/mol
LogP6.23
Rot. Bonds5

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

(4E)-2-(3-chloro-4-methylphenyl)-4-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 126211922) has the molecular formula C24H17Cl2NO3 and a molecular weight of 438.31 g/mol. Its IUPAC name is (4E)-2-(3-chloro-4-methylphenyl)-4-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(3-chloro-4-methylphenyl)-4-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
PubChem CID126211922
Molecular FormulaC24H17Cl2NO3
Molecular Weight438.31 g/mol
Exact Mass437.06
IUPAC Name(4E)-2-(3-chloro-4-methylphenyl)-4-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
SMILESCc1ccc(C2=N/C(=C/c3cccc(OCc4ccccc4Cl)c3)C(=O)O2)cc1Cl
InChIInChI=1S/C24H17Cl2NO3/c1-15-9-10-17(13-21(15)26)23-27-22(24(28)30-23)12-16-5-4-7-19(11-16)29-14-18-6-2-3-8-20(18)25/h2-13H,14H2,1H3/b22-12+
InChIKeyFFMZAPABKGKKJO-WSDLNYQXSA-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

2-(3-chlorophenyl)-4-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 3365567
(4Z)-4-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 6091516
(4Z)-4-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19672805
(4Z)-2-(3-chloro-4-methylphenyl)-4-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 126204915
(4Z)-4-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19672771
(4Z)-2-(3,4-dichlorophenyl)-4-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19672696
(4Z)-2-(3,4-dichlorophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19672585
(4Z)-4-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19664600
(4E)-2-(3-methylphenyl)-4-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 126189052
(4Z)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19672774
(4Z)-4-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
CID 19671793
(4Z)-2-(3,4-dichlorophenyl)-4-[(3-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19672599

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(3-chloro-4-methylphenyl)-4-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(3-chloro-4-methylphenyl)-4-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (CID 126211922) is (4E)-2-(3-chloro-4-methylphenyl)-4-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(3-chloro-4-methylphenyl)-4-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(3-chloro-4-methylphenyl)-4-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is Cc1ccc(C2=N/C(=C/c3cccc(OCc4ccccc4Cl)c3)C(=O)O2)cc1Cl.
What is the InChIKey of (4E)-2-(3-chloro-4-methylphenyl)-4-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?
The InChIKey is FFMZAPABKGKKJO-WSDLNYQXSA-N. The full InChI is InChI=1S/C24H17Cl2NO3/c1-15-9-10-17(13-21(15)26)23-27-22(24(28)30-23)12-16-5-4-7-19(11-16)29-14-18-6-2-3-8-20(18)25/h2-13H,14H2,1H3/b22-12+.
What are the key properties of (4E)-2-(3-chloro-4-methylphenyl)-4-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?
(4E)-2-(3-chloro-4-methylphenyl)-4-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-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)-2-(3-chloro-4-methylphenyl)-4-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 126211922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).