4-[(2,4-dichlorophenyl)methylidene]-3-naphthalen-1-yl-1,2-oxazol-5-one

C20H11Cl2NO2 — CID 4270109

IUPAC4-[(2,4-dichlorophenyl)methylidene]-3-naphthalen-1-yl-1,2-oxazol-5-one
SMILESO=C1ON=C(c2cccc3ccccc23)C1=Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H11Cl2NO2/c21-14-9-8-13(18(22)11-14)10-17-19(23-25-20(17)24)16-7-3-5-12-4-1-2-6-15(12)16/h1-11H
InChIKeyIKPKFWPRZGXYTM-UHFFFAOYSA-N
MW368.22 g/mol
LogP5.49
Rot. Bonds2

About 4-[(2,4-dichlorophenyl)methylidene]-3-naphthalen-1-yl-1,2-oxazol-5-one

4-[(2,4-dichlorophenyl)methylidene]-3-naphthalen-1-yl-1,2-oxazol-5-one (PubChem CID 4270109) has the molecular formula C20H11Cl2NO2 and a molecular weight of 368.22 g/mol. Its IUPAC name is 4-[(2,4-dichlorophenyl)methylidene]-3-naphthalen-1-yl-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-[(2,4-dichlorophenyl)methylidene]-3-naphthalen-1-yl-1,2-oxazol-5-one
PubChem CID4270109
Molecular FormulaC20H11Cl2NO2
Molecular Weight368.22 g/mol
Exact Mass367.02
IUPAC Name4-[(2,4-dichlorophenyl)methylidene]-3-naphthalen-1-yl-1,2-oxazol-5-one
SMILESO=C1ON=C(c2cccc3ccccc23)C1=Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H11Cl2NO2/c21-14-9-8-13(18(22)11-14)10-17-19(23-25-20(17)24)16-7-3-5-12-4-1-2-6-15(12)16/h1-11H
InChIKeyIKPKFWPRZGXYTM-UHFFFAOYSA-N
XLogP5.49
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.22
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

4-[(2,4-dichlorophenyl)methylidene]-3-(2-methylphenyl)-1,2-oxazol-5-one
CID 671123
4-[(2-methoxyphenyl)methylidene]-3-naphthalen-1-yl-1,2-oxazol-5-one
CID 671163
4-[(2-chlorophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 171131683
(4Z)-4-[[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126092910
(4Z)-4-[(6-chloro-4-oxochromen-3-yl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 10641700
(4E)-4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 2301381
(4Z)-4-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126087138
4-[(2-chlorophenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one
CID 171131867
(3Z)-1-(2,6-dichlorophenyl)-3-[(2,4-dichlorophenyl)methylidene]indol-2-one
CID 42600229
(4Z)-3-(4-chlorophenyl)-4-[(2,4-dihydroxyphenyl)methylidene]-1,2-oxazol-5-one
CID 135472384
3-(5-chloro-2-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-1,2-oxazol-5-one
CID 4998780
(4E)-4-benzylidene-3-(4-chlorophenyl)-1,2-oxazol-5-one
CID 678394

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dichlorophenyl)methylidene]-3-naphthalen-1-yl-1,2-oxazol-5-one?
The IUPAC name of 4-[(2,4-dichlorophenyl)methylidene]-3-naphthalen-1-yl-1,2-oxazol-5-one (CID 4270109) is 4-[(2,4-dichlorophenyl)methylidene]-3-naphthalen-1-yl-1,2-oxazol-5-one.
What is the SMILES notation for 4-[(2,4-dichlorophenyl)methylidene]-3-naphthalen-1-yl-1,2-oxazol-5-one?
The canonical SMILES for 4-[(2,4-dichlorophenyl)methylidene]-3-naphthalen-1-yl-1,2-oxazol-5-one is O=C1ON=C(c2cccc3ccccc23)C1=Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[(2,4-dichlorophenyl)methylidene]-3-naphthalen-1-yl-1,2-oxazol-5-one?
The InChIKey is IKPKFWPRZGXYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl2NO2/c21-14-9-8-13(18(22)11-14)10-17-19(23-25-20(17)24)16-7-3-5-12-4-1-2-6-15(12)16/h1-11H.
What are the key properties of 4-[(2,4-dichlorophenyl)methylidene]-3-naphthalen-1-yl-1,2-oxazol-5-one?
4-[(2,4-dichlorophenyl)methylidene]-3-naphthalen-1-yl-1,2-oxazol-5-one has a molecular weight of 368.22 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dichlorophenyl)methylidene]-3-naphthalen-1-yl-1,2-oxazol-5-one is sourced from PubChem (CID 4270109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).