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

C20H10Cl3NO3 — CID 6525805

IUPAC(4E)-2-(2-chlorophenyl)-4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2Cl)=N/C1=C/c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIInChI=1S/C20H10Cl3NO3/c21-11-5-7-16(23)14(9-11)18-8-6-12(26-18)10-17-20(25)27-19(24-17)13-3-1-2-4-15(13)22/h1-10H/b17-10+
InChIKeyXYRCLDPDROIPFT-LICLKQGHSA-N
MW418.66 g/mol
LogP6.25
Rot. Bonds3

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

(4E)-2-(2-chlorophenyl)-4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one (PubChem CID 6525805) has the molecular formula C20H10Cl3NO3 and a molecular weight of 418.66 g/mol. Its IUPAC name is (4E)-2-(2-chlorophenyl)-4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(2-chlorophenyl)-4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
PubChem CID6525805
Molecular FormulaC20H10Cl3NO3
Molecular Weight418.66 g/mol
Exact Mass416.97
IUPAC Name(4E)-2-(2-chlorophenyl)-4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2Cl)=N/C1=C/c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIInChI=1S/C20H10Cl3NO3/c21-11-5-7-16(23)14(9-11)18-8-6-12(26-18)10-17-20(25)27-19(24-17)13-3-1-2-4-15(13)22/h1-10H/b17-10+
InChIKeyXYRCLDPDROIPFT-LICLKQGHSA-N
XLogP6.25
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.66
LogP ≤ 56.25
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

(4Z)-2-(2-chlorophenyl)-4-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 19664302
(4Z)-4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 19670849
(4Z)-2-(2,4-dichlorophenyl)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 19670053
(4Z)-4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
CID 19671960
4-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
CID 3926020
(4E)-4-[(5-bromofuran-2-yl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
CID 7038457
(4Z)-4-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-methyl-1,3-oxazol-5-one
CID 5407065
4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
CID 3106319
(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19672568
4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 3585390
4-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 1296712
(4Z)-4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 6104686

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(2-chlorophenyl)-4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(2-chlorophenyl)-4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one (CID 6525805) is (4E)-2-(2-chlorophenyl)-4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(2-chlorophenyl)-4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(2-chlorophenyl)-4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one is O=C1OC(c2ccccc2Cl)=N/C1=C/c1ccc(-c2cc(Cl)ccc2Cl)o1.
What is the InChIKey of (4E)-2-(2-chlorophenyl)-4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one?
The InChIKey is XYRCLDPDROIPFT-LICLKQGHSA-N. The full InChI is InChI=1S/C20H10Cl3NO3/c21-11-5-7-16(23)14(9-11)18-8-6-12(26-18)10-17-20(25)27-19(24-17)13-3-1-2-4-15(13)22/h1-10H/b17-10+.
What are the key properties of (4E)-2-(2-chlorophenyl)-4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one?
(4E)-2-(2-chlorophenyl)-4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one has a molecular weight of 418.66 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(2-chlorophenyl)-4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 6525805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).