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

C24H16Cl3NO3 — CID 126213271

IUPAC(4E)-2-(3-chloro-4-methylphenyl)-4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
SMILESCc1ccc(C2=N/C(=C/c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(=O)O2)cc1Cl
InChIInChI=1S/C24H16Cl3NO3/c1-14-2-6-17(12-20(14)26)23-28-22(24(29)31-23)11-15-3-7-18(8-4-15)30-13-16-5-9-19(25)21(27)10-16/h2-12H,13H2,1H3/b22-11+
InChIKeyZRCBVYMAAIYLTC-SSDVNMTOSA-N
MW472.76 g/mol
LogP6.88
Rot. Bonds5

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

(4E)-2-(3-chloro-4-methylphenyl)-4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 126213271) has the molecular formula C24H16Cl3NO3 and a molecular weight of 472.76 g/mol. Its IUPAC name is (4E)-2-(3-chloro-4-methylphenyl)-4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(3-chloro-4-methylphenyl)-4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
PubChem CID126213271
Molecular FormulaC24H16Cl3NO3
Molecular Weight472.76 g/mol
Exact Mass471.02
IUPAC Name(4E)-2-(3-chloro-4-methylphenyl)-4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
SMILESCc1ccc(C2=N/C(=C/c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(=O)O2)cc1Cl
InChIInChI=1S/C24H16Cl3NO3/c1-14-2-6-17(12-20(14)26)23-28-22(24(29)31-23)11-15-3-7-18(8-4-15)30-13-16-5-9-19(25)21(27)10-16/h2-12H,13H2,1H3/b22-11+
InChIKeyZRCBVYMAAIYLTC-SSDVNMTOSA-N
XLogP6.88
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.76
LogP ≤ 56.88
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-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 2266772
(4Z)-2-(3,4-dichlorophenyl)-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19672721
(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
(4E)-2-(3,4-dichlorophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 2398866
(4Z)-2-(3,4-dichlorophenyl)-4-[[4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 19672856
(4E)-2-(3-chloro-4-methylphenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 6517015
(4E)-2-(3-chloro-4-methylphenyl)-4-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 126211922
(4Z)-2-(3,4-dichlorophenyl)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19672698
(4Z)-2-(3,4-dichlorophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19672585
(4Z)-2-(2-chlorophenyl)-4-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19664071

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(3-chloro-4-methylphenyl)-4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(3-chloro-4-methylphenyl)-4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (CID 126213271) is (4E)-2-(3-chloro-4-methylphenyl)-4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(3-chloro-4-methylphenyl)-4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(3-chloro-4-methylphenyl)-4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is Cc1ccc(C2=N/C(=C/c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(=O)O2)cc1Cl.
What is the InChIKey of (4E)-2-(3-chloro-4-methylphenyl)-4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?
The InChIKey is ZRCBVYMAAIYLTC-SSDVNMTOSA-N. The full InChI is InChI=1S/C24H16Cl3NO3/c1-14-2-6-17(12-20(14)26)23-28-22(24(29)31-23)11-15-3-7-18(8-4-15)30-13-16-5-9-19(25)21(27)10-16/h2-12H,13H2,1H3/b22-11+.
What are the key properties of (4E)-2-(3-chloro-4-methylphenyl)-4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?
(4E)-2-(3-chloro-4-methylphenyl)-4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 472.76 g/mol, XLogP of 6.88, 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-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 126213271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).