(4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-one

C20H18ClNO4 — CID 108937437

IUPAC(4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-one
SMILESCOc1ccc(CCC2=N/C(=C/c3cc(Cl)ccc3OC)C(=O)O2)cc1
InChIInChI=1S/C20H18ClNO4/c1-24-16-7-3-13(4-8-16)5-10-19-22-17(20(23)26-19)12-14-11-15(21)6-9-18(14)25-2/h3-4,6-9,11-12H,5,10H2,1-2H3/b17-12+
InChIKeyDGXHATXJSSNDCE-SFQUDFHCSA-N
MW371.82 g/mol
LogP4.29
Rot. Bonds6

About (4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-one

(4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-one (PubChem CID 108937437) has the molecular formula C20H18ClNO4 and a molecular weight of 371.82 g/mol. Its IUPAC name is (4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-one
PubChem CID108937437
Molecular FormulaC20H18ClNO4
Molecular Weight371.82 g/mol
Exact Mass371.09
IUPAC Name(4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-one
SMILESCOc1ccc(CCC2=N/C(=C/c3cc(Cl)ccc3OC)C(=O)O2)cc1
InChIInChI=1S/C20H18ClNO4/c1-24-16-7-3-13(4-8-16)5-10-19-22-17(20(23)26-19)12-14-11-15(21)6-9-18(14)25-2/h3-4,6-9,11-12H,5,10H2,1-2H3/b17-12+
InChIKeyDGXHATXJSSNDCE-SFQUDFHCSA-N
XLogP4.29
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 54.29
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

(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108936692
(4E)-2-[2-(4-chlorophenyl)ethyl]-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108936944
(4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2-(2-phenoxyethyl)-1,3-oxazol-5-one
CID 108937439
2-(5-chloro-2-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4262969
(4E)-4-[(5-fluoro-2-methoxyphenyl)methylidene]-2-[(4-methoxyphenyl)methyl]-1,3-oxazol-5-one
CID 108937321
(4E)-2-[(4-chlorophenyl)methyl]-4-[(5-ethyl-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108937658
(4E)-4-[(4-methoxyphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one
CID 108936298
(4E)-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one
CID 108936938
(4E)-4-[(5-ethyl-2-methoxyphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one
CID 108937664
(4E)-4-[(4-methoxy-3-methylphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one
CID 108937235
(4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one
CID 108937737
(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 13080921

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-one (CID 108937437) is (4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-one is COc1ccc(CCC2=N/C(=C/c3cc(Cl)ccc3OC)C(=O)O2)cc1.
What is the InChIKey of (4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-one?
The InChIKey is DGXHATXJSSNDCE-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H18ClNO4/c1-24-16-7-3-13(4-8-16)5-10-19-22-17(20(23)26-19)12-14-11-15(21)6-9-18(14)25-2/h3-4,6-9,11-12H,5,10H2,1-2H3/b17-12+.
What are the key properties of (4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-one?
(4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-one has a molecular weight of 371.82 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-one is sourced from PubChem (CID 108937437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).