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

C22H13Cl2NO3 — CID 50990705

IUPAC(4E)-4-[[4-(3,4-dichlorophenoxy)phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2)=N/C1=C/c1ccc(Oc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C22H13Cl2NO3/c23-18-11-10-17(13-19(18)24)27-16-8-6-14(7-9-16)12-20-22(26)28-21(25-20)15-4-2-1-3-5-15/h1-13H/b20-12+
InChIKeyADPNZQKYVCZNGB-UDWIEESQSA-N
MW410.26 g/mol
LogP6.13
Rot. Bonds4

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

(4E)-4-[[4-(3,4-dichlorophenoxy)phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one (PubChem CID 50990705) has the molecular formula C22H13Cl2NO3 and a molecular weight of 410.26 g/mol. Its IUPAC name is (4E)-4-[[4-(3,4-dichlorophenoxy)phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[4-(3,4-dichlorophenoxy)phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
PubChem CID50990705
Molecular FormulaC22H13Cl2NO3
Molecular Weight410.26 g/mol
Exact Mass409.03
IUPAC Name(4E)-4-[[4-(3,4-dichlorophenoxy)phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2)=N/C1=C/c1ccc(Oc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C22H13Cl2NO3/c23-18-11-10-17(13-19(18)24)27-16-8-6-14(7-9-16)12-20-22(26)28-21(25-20)15-4-2-1-3-5-15/h1-13H/b20-12+
InChIKeyADPNZQKYVCZNGB-UDWIEESQSA-N
XLogP6.13
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.26
LogP ≤ 56.13
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-phenyl-4-[(4-phenylphenyl)methylidene]-1,3-oxazol-5-one
CID 690059
(4E)-4-[(3,4-dichlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 2266702
(4Z)-4-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19672771
[4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
CID 19672998
4-[(4-aminophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 71414757
2-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2826490
(4E)-4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 2266772
4-[(4-butoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3093027
(4Z)-4-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665456
(4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665278
2-(3-chlorophenyl)-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2826478
(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665294

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[4-(3,4-dichlorophenoxy)phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[[4-(3,4-dichlorophenoxy)phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one (CID 50990705) is (4E)-4-[[4-(3,4-dichlorophenoxy)phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[[4-(3,4-dichlorophenoxy)phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[[4-(3,4-dichlorophenoxy)phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one is O=C1OC(c2ccccc2)=N/C1=C/c1ccc(Oc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of (4E)-4-[[4-(3,4-dichlorophenoxy)phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?
The InChIKey is ADPNZQKYVCZNGB-UDWIEESQSA-N. The full InChI is InChI=1S/C22H13Cl2NO3/c23-18-11-10-17(13-19(18)24)27-16-8-6-14(7-9-16)12-20-22(26)28-21(25-20)15-4-2-1-3-5-15/h1-13H/b20-12+.
What are the key properties of (4E)-4-[[4-(3,4-dichlorophenoxy)phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?
(4E)-4-[[4-(3,4-dichlorophenoxy)phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 410.26 g/mol, XLogP of 6.13, 4 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-dichlorophenoxy)phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 50990705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).