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

C19H16FNO4 — CID 5396132

IUPAC(4E)-4-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCOc1cc(/C=C2/C(=O)ON=C2C)ccc1OCc1ccccc1F
InChIInChI=1S/C19H16FNO4/c1-12-15(19(22)25-21-12)9-13-7-8-17(18(10-13)23-2)24-11-14-5-3-4-6-16(14)20/h3-10H,11H2,1-2H3/b15-9+
InChIKeyJNOKWPYVPIQTQD-OQLLNIDSSA-N
MW341.34 g/mol
LogP3.73
Rot. Bonds5

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

(4E)-4-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-1,2-oxazol-5-one (PubChem CID 5396132) has the molecular formula C19H16FNO4 and a molecular weight of 341.34 g/mol. Its IUPAC name is (4E)-4-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-1,2-oxazol-5-one
PubChem CID5396132
Molecular FormulaC19H16FNO4
Molecular Weight341.34 g/mol
Exact Mass341.11
IUPAC Name(4E)-4-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCOc1cc(/C=C2/C(=O)ON=C2C)ccc1OCc1ccccc1F
InChIInChI=1S/C19H16FNO4/c1-12-15(19(22)25-21-12)9-13-7-8-17(18(10-13)23-2)24-11-14-5-3-4-6-16(14)20/h3-10H,11H2,1-2H3/b15-9+
InChIKeyJNOKWPYVPIQTQD-OQLLNIDSSA-N
XLogP3.73
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

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CID 6871935
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CID 1520953
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CID 745143
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CID 809302
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CID 5756536
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CID 9551283
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CID 9551500
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CID 46229870
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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-1,2-oxazol-5-one?
The IUPAC name of (4E)-4-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-1,2-oxazol-5-one (CID 5396132) is (4E)-4-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-1,2-oxazol-5-one.
What is the SMILES notation for (4E)-4-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-1,2-oxazol-5-one?
The canonical SMILES for (4E)-4-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-1,2-oxazol-5-one is COc1cc(/C=C2/C(=O)ON=C2C)ccc1OCc1ccccc1F.
What is the InChIKey of (4E)-4-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-1,2-oxazol-5-one?
The InChIKey is JNOKWPYVPIQTQD-OQLLNIDSSA-N. The full InChI is InChI=1S/C19H16FNO4/c1-12-15(19(22)25-21-12)9-13-7-8-17(18(10-13)23-2)24-11-14-5-3-4-6-16(14)20/h3-10H,11H2,1-2H3/b15-9+.
What are the key properties of (4E)-4-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-1,2-oxazol-5-one?
(4E)-4-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-1,2-oxazol-5-one has a molecular weight of 341.34 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-1,2-oxazol-5-one is sourced from PubChem (CID 5396132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).