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

C21H20ClNO4 — CID 108936944

IUPAC(4E)-2-[2-(4-chlorophenyl)ethyl]-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2/N=C(CCc3ccc(Cl)cc3)OC2=O)c(OC)cc1C
InChIInChI=1S/C21H20ClNO4/c1-13-10-19(26-3)15(12-18(13)25-2)11-17-21(24)27-20(23-17)9-6-14-4-7-16(22)8-5-14/h4-5,7-8,10-12H,6,9H2,1-3H3/b17-11+
InChIKeyGUSWQSWYFVNOJR-GZTJUZNOSA-N
MW385.85 g/mol
LogP4.59
Rot. Bonds6

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

(4E)-2-[2-(4-chlorophenyl)ethyl]-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 108936944) has the molecular formula C21H20ClNO4 and a molecular weight of 385.85 g/mol. Its IUPAC name is (4E)-2-[2-(4-chlorophenyl)ethyl]-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-[2-(4-chlorophenyl)ethyl]-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID108936944
Molecular FormulaC21H20ClNO4
Molecular Weight385.85 g/mol
Exact Mass385.11
IUPAC Name(4E)-2-[2-(4-chlorophenyl)ethyl]-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2/N=C(CCc3ccc(Cl)cc3)OC2=O)c(OC)cc1C
InChIInChI=1S/C21H20ClNO4/c1-13-10-19(26-3)15(12-18(13)25-2)11-17-21(24)27-20(23-17)9-6-14-4-7-16(22)8-5-14/h4-5,7-8,10-12H,6,9H2,1-3H3/b17-11+
InChIKeyGUSWQSWYFVNOJR-GZTJUZNOSA-N
XLogP4.59
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 54.59
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

(4E)-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one
CID 108936938
(4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108937437
(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108936692
(4E)-4-[(4-methoxy-3-methylphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one
CID 108937235
(4E)-4-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one
CID 108937231
(4E)-2-[(4-chlorophenyl)methyl]-4-[(5-ethyl-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108937658
(4E)-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one
CID 108936927
(4E)-2-(4-chlorophenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1329768
(4E)-4-[(4-chlorophenyl)methylidene]-2-[2-(2-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108936396
(4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2-(2-phenoxyethyl)-1,3-oxazol-5-one
CID 108937439
(4Z)-2-[(4-fluorophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936881
(4E)-4-[(5-ethyl-2-methoxyphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one
CID 108937664

Frequently Asked Questions

What is the IUPAC name of (4E)-2-[2-(4-chlorophenyl)ethyl]-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-[2-(4-chlorophenyl)ethyl]-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1,3-oxazol-5-one (CID 108936944) is (4E)-2-[2-(4-chlorophenyl)ethyl]-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-[2-(4-chlorophenyl)ethyl]-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-[2-(4-chlorophenyl)ethyl]-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1,3-oxazol-5-one is COc1cc(/C=C2/N=C(CCc3ccc(Cl)cc3)OC2=O)c(OC)cc1C.
What is the InChIKey of (4E)-2-[2-(4-chlorophenyl)ethyl]-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is GUSWQSWYFVNOJR-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H20ClNO4/c1-13-10-19(26-3)15(12-18(13)25-2)11-17-21(24)27-20(23-17)9-6-14-4-7-16(22)8-5-14/h4-5,7-8,10-12H,6,9H2,1-3H3/b17-11+.
What are the key properties of (4E)-2-[2-(4-chlorophenyl)ethyl]-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-[2-(4-chlorophenyl)ethyl]-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 385.85 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[2-(4-chlorophenyl)ethyl]-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 108936944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).