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

C23H15Cl2NO3 — CID 5219997

IUPAC2-(4-chlorophenyl)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(Cl)cc2)=NC1=Cc1cccc(OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C23H15Cl2NO3/c24-18-8-4-15(5-9-18)14-28-20-3-1-2-16(12-20)13-21-23(27)29-22(26-21)17-6-10-19(25)11-7-17/h1-13H,14H2
InChIKeyJLTDQQDIRCMJCA-UHFFFAOYSA-N
MW424.28 g/mol
LogP5.92
Rot. Bonds5

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

2-(4-chlorophenyl)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 5219997) has the molecular formula C23H15Cl2NO3 and a molecular weight of 424.28 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
PubChem CID5219997
Molecular FormulaC23H15Cl2NO3
Molecular Weight424.28 g/mol
Exact Mass423.04
IUPAC Name2-(4-chlorophenyl)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(Cl)cc2)=NC1=Cc1cccc(OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C23H15Cl2NO3/c24-18-8-4-15(5-9-18)14-28-20-3-1-2-16(12-20)13-21-23(27)29-22(26-21)17-6-10-19(25)11-7-17/h1-13H,14H2
InChIKeyJLTDQQDIRCMJCA-UHFFFAOYSA-N
XLogP5.92
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.28
LogP ≤ 55.92
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)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 124642023
2-(4-fluorophenyl)-4-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 2875397
(4Z)-2-(3,4-dichlorophenyl)-4-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19672696
(4Z)-4-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19664558
(4Z)-2-(3,4-dichlorophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19672585
(4Z)-4-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 19669962
(4E)-2-(2-bromophenyl)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 124642929
(4Z)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
CID 19667445
(4Z)-4-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663680
(4Z)-4-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668474
(4Z)-4-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665456
(4E)-2-(4-ethoxyphenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 126078689

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(4-chlorophenyl)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (CID 5219997) is 2-(4-chlorophenyl)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(4-chlorophenyl)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(4-chlorophenyl)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is O=C1OC(c2ccc(Cl)cc2)=NC1=Cc1cccc(OCc2ccc(Cl)cc2)c1.
What is the InChIKey of 2-(4-chlorophenyl)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?
The InChIKey is JLTDQQDIRCMJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2NO3/c24-18-8-4-15(5-9-18)14-28-20-3-1-2-16(12-20)13-21-23(27)29-22(26-21)17-6-10-19(25)11-7-17/h1-13H,14H2.
What are the key properties of 2-(4-chlorophenyl)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?
2-(4-chlorophenyl)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 424.28 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 5219997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).