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

C19H16ClNO3 — CID 108936396

IUPAC(4E)-4-[(4-chlorophenyl)methylidene]-2-[2-(2-methoxyphenyl)ethyl]-1,3-oxazol-5-one
SMILESCOc1ccccc1CCC1=N/C(=C/c2ccc(Cl)cc2)C(=O)O1
InChIInChI=1S/C19H16ClNO3/c1-23-17-5-3-2-4-14(17)8-11-18-21-16(19(22)24-18)12-13-6-9-15(20)10-7-13/h2-7,9-10,12H,8,11H2,1H3/b16-12+
InChIKeyCXCHVPSPBFNOSW-FOWTUZBSSA-N
MW341.79 g/mol
LogP4.28
Rot. Bonds5

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

(4E)-4-[(4-chlorophenyl)methylidene]-2-[2-(2-methoxyphenyl)ethyl]-1,3-oxazol-5-one (PubChem CID 108936396) has the molecular formula C19H16ClNO3 and a molecular weight of 341.79 g/mol. Its IUPAC name is (4E)-4-[(4-chlorophenyl)methylidene]-2-[2-(2-methoxyphenyl)ethyl]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(4-chlorophenyl)methylidene]-2-[2-(2-methoxyphenyl)ethyl]-1,3-oxazol-5-one
PubChem CID108936396
Molecular FormulaC19H16ClNO3
Molecular Weight341.79 g/mol
Exact Mass341.08
IUPAC Name(4E)-4-[(4-chlorophenyl)methylidene]-2-[2-(2-methoxyphenyl)ethyl]-1,3-oxazol-5-one
SMILESCOc1ccccc1CCC1=N/C(=C/c2ccc(Cl)cc2)C(=O)O1
InChIInChI=1S/C19H16ClNO3/c1-23-17-5-3-2-4-14(17)8-11-18-21-16(19(22)24-18)12-13-6-9-15(20)10-7-13/h2-7,9-10,12H,8,11H2,1H3/b16-12+
InChIKeyCXCHVPSPBFNOSW-FOWTUZBSSA-N
XLogP4.28
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 54.28
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-(2-methoxyphenyl)ethyl]-4-[(2-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108936034
(4E)-4-[(3-chloro-4-methoxyphenyl)methylidene]-2-[2-(2-fluorophenyl)ethyl]-1,3-oxazol-5-one
CID 108937187
(4E)-2-[2-(4-chlorophenyl)ethyl]-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108936944
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(2-methylphenyl)ethyl]-1,3-oxazol-5-one
CID 108936444
(4E)-4-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one
CID 108937231
(4E)-4-[(4-methoxy-3-propan-2-ylphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one
CID 108937617
(4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108937437
(4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108937580
(4E)-4-[(4-methoxyphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one
CID 108936298
4-[(4-chlorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
CID 3316421
(4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2-(2-phenoxyethyl)-1,3-oxazol-5-one
CID 108937439
(4E)-2-[2-(furan-2-yl)ethyl]-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936228

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chlorophenyl)methylidene]-2-[2-(2-methoxyphenyl)ethyl]-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(4-chlorophenyl)methylidene]-2-[2-(2-methoxyphenyl)ethyl]-1,3-oxazol-5-one (CID 108936396) is (4E)-4-[(4-chlorophenyl)methylidene]-2-[2-(2-methoxyphenyl)ethyl]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(4-chlorophenyl)methylidene]-2-[2-(2-methoxyphenyl)ethyl]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(4-chlorophenyl)methylidene]-2-[2-(2-methoxyphenyl)ethyl]-1,3-oxazol-5-one is COc1ccccc1CCC1=N/C(=C/c2ccc(Cl)cc2)C(=O)O1.
What is the InChIKey of (4E)-4-[(4-chlorophenyl)methylidene]-2-[2-(2-methoxyphenyl)ethyl]-1,3-oxazol-5-one?
The InChIKey is CXCHVPSPBFNOSW-FOWTUZBSSA-N. The full InChI is InChI=1S/C19H16ClNO3/c1-23-17-5-3-2-4-14(17)8-11-18-21-16(19(22)24-18)12-13-6-9-15(20)10-7-13/h2-7,9-10,12H,8,11H2,1H3/b16-12+.
What are the key properties of (4E)-4-[(4-chlorophenyl)methylidene]-2-[2-(2-methoxyphenyl)ethyl]-1,3-oxazol-5-one?
(4E)-4-[(4-chlorophenyl)methylidene]-2-[2-(2-methoxyphenyl)ethyl]-1,3-oxazol-5-one has a molecular weight of 341.79 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chlorophenyl)methylidene]-2-[2-(2-methoxyphenyl)ethyl]-1,3-oxazol-5-one is sourced from PubChem (CID 108936396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).