(4Z)-4-[(2-fluorophenyl)methylidene]-3-(3-methylphenyl)-1,2-oxazol-5-one

C17H12FNO2 — CID 5390688

IUPAC(4Z)-4-[(2-fluorophenyl)methylidene]-3-(3-methylphenyl)-1,2-oxazol-5-one
SMILESCc1cccc(C2=NOC(=O)/C2=C\c2ccccc2F)c1
InChIInChI=1S/C17H12FNO2/c1-11-5-4-7-13(9-11)16-14(17(20)21-19-16)10-12-6-2-3-8-15(12)18/h2-10H,1H3/b14-10-
InChIKeyTXUOWZICELSAAK-UVTDQMKNSA-N
MW281.29 g/mol
LogP3.48
Rot. Bonds2

About (4Z)-4-[(2-fluorophenyl)methylidene]-3-(3-methylphenyl)-1,2-oxazol-5-one

(4Z)-4-[(2-fluorophenyl)methylidene]-3-(3-methylphenyl)-1,2-oxazol-5-one (PubChem CID 5390688) has the molecular formula C17H12FNO2 and a molecular weight of 281.29 g/mol. Its IUPAC name is (4Z)-4-[(2-fluorophenyl)methylidene]-3-(3-methylphenyl)-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(2-fluorophenyl)methylidene]-3-(3-methylphenyl)-1,2-oxazol-5-one
PubChem CID5390688
Molecular FormulaC17H12FNO2
Molecular Weight281.29 g/mol
Exact Mass281.09
IUPAC Name(4Z)-4-[(2-fluorophenyl)methylidene]-3-(3-methylphenyl)-1,2-oxazol-5-one
SMILESCc1cccc(C2=NOC(=O)/C2=C\c2ccccc2F)c1
InChIInChI=1S/C17H12FNO2/c1-11-5-4-7-13(9-11)16-14(17(20)21-19-16)10-12-6-2-3-8-15(12)18/h2-10H,1H3/b14-10-
InChIKeyTXUOWZICELSAAK-UVTDQMKNSA-N
XLogP3.48
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2-fluorophenyl)methylidene]-3-(3-methylphenyl)-1,2-oxazol-5-one?
The IUPAC name of (4Z)-4-[(2-fluorophenyl)methylidene]-3-(3-methylphenyl)-1,2-oxazol-5-one (CID 5390688) is (4Z)-4-[(2-fluorophenyl)methylidene]-3-(3-methylphenyl)-1,2-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(2-fluorophenyl)methylidene]-3-(3-methylphenyl)-1,2-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(2-fluorophenyl)methylidene]-3-(3-methylphenyl)-1,2-oxazol-5-one is Cc1cccc(C2=NOC(=O)/C2=C\c2ccccc2F)c1.
What is the InChIKey of (4Z)-4-[(2-fluorophenyl)methylidene]-3-(3-methylphenyl)-1,2-oxazol-5-one?
The InChIKey is TXUOWZICELSAAK-UVTDQMKNSA-N. The full InChI is InChI=1S/C17H12FNO2/c1-11-5-4-7-13(9-11)16-14(17(20)21-19-16)10-12-6-2-3-8-15(12)18/h2-10H,1H3/b14-10-.
What are the key properties of (4Z)-4-[(2-fluorophenyl)methylidene]-3-(3-methylphenyl)-1,2-oxazol-5-one?
(4Z)-4-[(2-fluorophenyl)methylidene]-3-(3-methylphenyl)-1,2-oxazol-5-one has a molecular weight of 281.29 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2-fluorophenyl)methylidene]-3-(3-methylphenyl)-1,2-oxazol-5-one is sourced from PubChem (CID 5390688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).