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

C20H18ClNO3 — CID 108937658

IUPAC(4E)-2-[(4-chlorophenyl)methyl]-4-[(5-ethyl-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCc1ccc(OC)c(/C=C2/N=C(Cc3ccc(Cl)cc3)OC2=O)c1
InChIInChI=1S/C20H18ClNO3/c1-3-13-6-9-18(24-2)15(10-13)12-17-20(23)25-19(22-17)11-14-4-7-16(21)8-5-14/h4-10,12H,3,11H2,1-2H3/b17-12+
InChIKeyNZKAXJXDHNWZSG-SFQUDFHCSA-N
MW355.82 g/mol
LogP4.45
Rot. Bonds5

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

(4E)-2-[(4-chlorophenyl)methyl]-4-[(5-ethyl-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 108937658) has the molecular formula C20H18ClNO3 and a molecular weight of 355.82 g/mol. Its IUPAC name is (4E)-2-[(4-chlorophenyl)methyl]-4-[(5-ethyl-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-[(4-chlorophenyl)methyl]-4-[(5-ethyl-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID108937658
Molecular FormulaC20H18ClNO3
Molecular Weight355.82 g/mol
Exact Mass355.10
IUPAC Name(4E)-2-[(4-chlorophenyl)methyl]-4-[(5-ethyl-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCc1ccc(OC)c(/C=C2/N=C(Cc3ccc(Cl)cc3)OC2=O)c1
InChIInChI=1S/C20H18ClNO3/c1-3-13-6-9-18(24-2)15(10-13)12-17-20(23)25-19(22-17)11-14-4-7-16(21)8-5-14/h4-10,12H,3,11H2,1-2H3/b17-12+
InChIKeyNZKAXJXDHNWZSG-SFQUDFHCSA-N
XLogP4.45
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 54.45
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-[(5-fluoro-2-methoxyphenyl)methylidene]-2-[(4-methoxyphenyl)methyl]-1,3-oxazol-5-one
CID 108937321
(4E)-2-benzyl-4-[(5-fluoro-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108937318
(4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108937437
(4E)-4-[(5-ethyl-2-methoxyphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one
CID 108937664
(4Z)-2-[(4-fluorophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936881
(4E)-2-[2-(4-chlorophenyl)ethyl]-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108936944
(4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one
CID 108937570
(4E)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one
CID 108937130
(4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2-(2-phenoxyethyl)-1,3-oxazol-5-one
CID 108937439
(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108936692
(4E)-4-[(2,4-dimethoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one
CID 108936708
(4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[(3,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108937736

Frequently Asked Questions

What is the IUPAC name of (4E)-2-[(4-chlorophenyl)methyl]-4-[(5-ethyl-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-[(4-chlorophenyl)methyl]-4-[(5-ethyl-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 108937658) is (4E)-2-[(4-chlorophenyl)methyl]-4-[(5-ethyl-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-[(4-chlorophenyl)methyl]-4-[(5-ethyl-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-[(4-chlorophenyl)methyl]-4-[(5-ethyl-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one is CCc1ccc(OC)c(/C=C2/N=C(Cc3ccc(Cl)cc3)OC2=O)c1.
What is the InChIKey of (4E)-2-[(4-chlorophenyl)methyl]-4-[(5-ethyl-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is NZKAXJXDHNWZSG-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H18ClNO3/c1-3-13-6-9-18(24-2)15(10-13)12-17-20(23)25-19(22-17)11-14-4-7-16(21)8-5-14/h4-10,12H,3,11H2,1-2H3/b17-12+.
What are the key properties of (4E)-2-[(4-chlorophenyl)methyl]-4-[(5-ethyl-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-[(4-chlorophenyl)methyl]-4-[(5-ethyl-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 355.82 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[(4-chlorophenyl)methyl]-4-[(5-ethyl-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 108937658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).