(4E)-2-(3-methylphenyl)-4-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-oxazol-5-one

C28H21NO3 — CID 126189052

IUPAC(4E)-2-(3-methylphenyl)-4-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-oxazol-5-one
SMILESCc1cccc(C2=N/C(=C/c3cccc(OCc4cccc5ccccc45)c3)C(=O)O2)c1
InChIInChI=1S/C28H21NO3/c1-19-7-4-11-22(15-19)27-29-26(28(30)32-27)17-20-8-5-13-24(16-20)31-18-23-12-6-10-21-9-2-3-14-25(21)23/h2-17H,18H2,1H3/b26-17+
InChIKeyNZIXNLJMNUDHQW-YZSQISJMSA-N
MW419.48 g/mol
LogP6.07
Rot. Bonds5

About (4E)-2-(3-methylphenyl)-4-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-oxazol-5-one

(4E)-2-(3-methylphenyl)-4-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 126189052) has the molecular formula C28H21NO3 and a molecular weight of 419.48 g/mol. Its IUPAC name is (4E)-2-(3-methylphenyl)-4-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(3-methylphenyl)-4-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-oxazol-5-one
PubChem CID126189052
Molecular FormulaC28H21NO3
Molecular Weight419.48 g/mol
Exact Mass419.15
IUPAC Name(4E)-2-(3-methylphenyl)-4-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-oxazol-5-one
SMILESCc1cccc(C2=N/C(=C/c3cccc(OCc4cccc5ccccc45)c3)C(=O)O2)c1
InChIInChI=1S/C28H21NO3/c1-19-7-4-11-22(15-19)27-29-26(28(30)32-27)17-20-8-5-13-24(16-20)31-18-23-12-6-10-21-9-2-3-14-25(21)23/h2-17H,18H2,1H3/b26-17+
InChIKeyNZIXNLJMNUDHQW-YZSQISJMSA-N
XLogP6.07
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 56.07
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)-4-[[3-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663657
(4E)-4-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2183597
(4Z)-4-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19664600
(4Z)-2-(3-chloro-4-methylphenyl)-4-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 126204915
2-(3-chlorophenyl)-4-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 3365567
(4E)-2-(3-chloro-4-methylphenyl)-4-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 126211922
(4E)-4-(anthracen-9-ylmethylidene)-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 20834647
(4Z)-4-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19672805
(4Z)-2-(3,4-dichlorophenyl)-4-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19672696
(4Z)-4-[(3-chlorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 2689805
(4Z)-2-(3-bromo-4-iodophenyl)-4-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19671263
2-(3-fluorophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3106121

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(3-methylphenyl)-4-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(3-methylphenyl)-4-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-oxazol-5-one (CID 126189052) is (4E)-2-(3-methylphenyl)-4-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(3-methylphenyl)-4-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(3-methylphenyl)-4-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-oxazol-5-one is Cc1cccc(C2=N/C(=C/c3cccc(OCc4cccc5ccccc45)c3)C(=O)O2)c1.
What is the InChIKey of (4E)-2-(3-methylphenyl)-4-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-oxazol-5-one?
The InChIKey is NZIXNLJMNUDHQW-YZSQISJMSA-N. The full InChI is InChI=1S/C28H21NO3/c1-19-7-4-11-22(15-19)27-29-26(28(30)32-27)17-20-8-5-13-24(16-20)31-18-23-12-6-10-21-9-2-3-14-25(21)23/h2-17H,18H2,1H3/b26-17+.
What are the key properties of (4E)-2-(3-methylphenyl)-4-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-oxazol-5-one?
(4E)-2-(3-methylphenyl)-4-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 419.48 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(3-methylphenyl)-4-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 126189052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).