4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one

C21H20ClNO4 — CID 2875433

IUPAC4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
SMILESCCCOc1c(Cl)cc(C=C2N=C(c3ccc(C)cc3)OC2=O)cc1OC
InChIInChI=1S/C21H20ClNO4/c1-4-9-26-19-16(22)10-14(12-18(19)25-3)11-17-21(24)27-20(23-17)15-7-5-13(2)6-8-15/h5-8,10-12H,4,9H2,1-3H3
InChIKeyDENMDJPQPLLIHV-UHFFFAOYSA-N
MW385.85 g/mol
LogP4.79
Rot. Bonds6

About 4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one

4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one (PubChem CID 2875433) has the molecular formula C21H20ClNO4 and a molecular weight of 385.85 g/mol. Its IUPAC name is 4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
PubChem CID2875433
Molecular FormulaC21H20ClNO4
Molecular Weight385.85 g/mol
Exact Mass385.11
IUPAC Name4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
SMILESCCCOc1c(Cl)cc(C=C2N=C(c3ccc(C)cc3)OC2=O)cc1OC
InChIInChI=1S/C21H20ClNO4/c1-4-9-26-19-16(22)10-14(12-18(19)25-3)11-17-21(24)27-20(23-17)15-7-5-13(2)6-8-15/h5-8,10-12H,4,9H2,1-3H3
InChIKeyDENMDJPQPLLIHV-UHFFFAOYSA-N
XLogP4.79
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 ≤ 54.79
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-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 22305587
(4Z)-4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one
CID 2203886
(4Z)-4-[(4-butoxy-3-chloro-5-methoxyphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 19670826
(4Z)-4-[[3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19662047
(4Z)-4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 19665803
(4Z)-4-[[3-chloro-5-methoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665663
(4Z)-4-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19662099
ethyl 2-[2-chloro-6-methoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 979119
ethyl 2-[2-chloro-6-methoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate
CID 71832592
(4E)-2-(4-bromophenyl)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2203769
(4E)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 2199388
(4Z)-4-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663663

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one (CID 2875433) is 4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one is CCCOc1c(Cl)cc(C=C2N=C(c3ccc(C)cc3)OC2=O)cc1OC.
What is the InChIKey of 4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
The InChIKey is DENMDJPQPLLIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO4/c1-4-9-26-19-16(22)10-14(12-18(19)25-3)11-17-21(24)27-20(23-17)15-7-5-13(2)6-8-15/h5-8,10-12H,4,9H2,1-3H3.
What are the key properties of 4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 385.85 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 2875433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).