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

C18H13Cl2NO4 — CID 46368712

IUPAC(4E)-4-[(2,3-dichlorophenyl)methylidene]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-one
SMILESCOc1ccc(C2=N/C(=C/c3cccc(Cl)c3Cl)C(=O)O2)cc1OC
InChIInChI=1S/C18H13Cl2NO4/c1-23-14-7-6-11(9-15(14)24-2)17-21-13(18(22)25-17)8-10-4-3-5-12(19)16(10)20/h3-9H,1-2H3/b13-8+
InChIKeyLZQZJWUYUYSCOV-MDWZMJQESA-N
MW378.21 g/mol
LogP4.36
Rot. Bonds4

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

(4E)-4-[(2,3-dichlorophenyl)methylidene]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-one (PubChem CID 46368712) has the molecular formula C18H13Cl2NO4 and a molecular weight of 378.21 g/mol. Its IUPAC name is (4E)-4-[(2,3-dichlorophenyl)methylidene]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(2,3-dichlorophenyl)methylidene]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-one
PubChem CID46368712
Molecular FormulaC18H13Cl2NO4
Molecular Weight378.21 g/mol
Exact Mass377.02
IUPAC Name(4E)-4-[(2,3-dichlorophenyl)methylidene]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-one
SMILESCOc1ccc(C2=N/C(=C/c3cccc(Cl)c3Cl)C(=O)O2)cc1OC
InChIInChI=1S/C18H13Cl2NO4/c1-23-14-7-6-11(9-15(14)24-2)17-21-13(18(22)25-17)8-10-4-3-5-12(19)16(10)20/h3-9H,1-2H3/b13-8+
InChIKeyLZQZJWUYUYSCOV-MDWZMJQESA-N
XLogP4.36
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.21
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxyphenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4132107
2-(3,4-dimethoxyphenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 1108514
(4Z)-4-[(2,3-dichlorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 6050333
(4E)-2-(3,4-dimethoxyphenyl)-4-[(2-methoxy-5-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 8902893
(4Z)-2-(3,4-dichlorophenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6990388
2-(3,4-dimethoxyphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4516440
4-[(2,3-dichlorophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 3427460
(4Z)-4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one
CID 6515517
(4Z)-2-(3,4-dimethoxyphenyl)-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-oxazol-5-one
CID 108937529
(4E)-2-(4-chlorophenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1329768
2-(4-butoxyphenyl)-4-[(2,3-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 3325334
2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2826486

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,3-dichlorophenyl)methylidene]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(2,3-dichlorophenyl)methylidene]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-one (CID 46368712) is (4E)-4-[(2,3-dichlorophenyl)methylidene]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(2,3-dichlorophenyl)methylidene]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(2,3-dichlorophenyl)methylidene]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-one is COc1ccc(C2=N/C(=C/c3cccc(Cl)c3Cl)C(=O)O2)cc1OC.
What is the InChIKey of (4E)-4-[(2,3-dichlorophenyl)methylidene]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-one?
The InChIKey is LZQZJWUYUYSCOV-MDWZMJQESA-N. The full InChI is InChI=1S/C18H13Cl2NO4/c1-23-14-7-6-11(9-15(14)24-2)17-21-13(18(22)25-17)8-10-4-3-5-12(19)16(10)20/h3-9H,1-2H3/b13-8+.
What are the key properties of (4E)-4-[(2,3-dichlorophenyl)methylidene]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-one?
(4E)-4-[(2,3-dichlorophenyl)methylidene]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-one has a molecular weight of 378.21 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,3-dichlorophenyl)methylidene]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 46368712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).