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

C22H20FNO4 — CID 139254283

IUPAC(4Z)-3-(4-fluorophenyl)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccc(F)cc2)/C1=C/c1ccc(OCC2CCCCO2)cc1
InChIInChI=1S/C22H20FNO4/c23-17-8-6-16(7-9-17)21-20(22(25)28-24-21)13-15-4-10-18(11-5-15)27-14-19-3-1-2-12-26-19/h4-11,13,19H,1-3,12,14H2/b20-13-
InChIKeyCKUZZRUVKWSLOE-MOSHPQCFSA-N
MW381.40 g/mol
LogP4.12
Rot. Bonds5

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

(4Z)-3-(4-fluorophenyl)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-1,2-oxazol-5-one (PubChem CID 139254283) has the molecular formula C22H20FNO4 and a molecular weight of 381.40 g/mol. Its IUPAC name is (4Z)-3-(4-fluorophenyl)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-3-(4-fluorophenyl)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-1,2-oxazol-5-one
PubChem CID139254283
Molecular FormulaC22H20FNO4
Molecular Weight381.40 g/mol
Exact Mass381.14
IUPAC Name(4Z)-3-(4-fluorophenyl)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccc(F)cc2)/C1=C/c1ccc(OCC2CCCCO2)cc1
InChIInChI=1S/C22H20FNO4/c23-17-8-6-16(7-9-17)21-20(22(25)28-24-21)13-15-4-10-18(11-5-15)27-14-19-3-1-2-12-26-19/h4-11,13,19H,1-3,12,14H2/b20-13-
InChIKeyCKUZZRUVKWSLOE-MOSHPQCFSA-N
XLogP4.12
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 54.12
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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Frequently Asked Questions

What is the IUPAC name of (4Z)-3-(4-fluorophenyl)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-1,2-oxazol-5-one?
The IUPAC name of (4Z)-3-(4-fluorophenyl)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-1,2-oxazol-5-one (CID 139254283) is (4Z)-3-(4-fluorophenyl)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-1,2-oxazol-5-one.
What is the SMILES notation for (4Z)-3-(4-fluorophenyl)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-1,2-oxazol-5-one?
The canonical SMILES for (4Z)-3-(4-fluorophenyl)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-1,2-oxazol-5-one is O=C1ON=C(c2ccc(F)cc2)/C1=C/c1ccc(OCC2CCCCO2)cc1.
What is the InChIKey of (4Z)-3-(4-fluorophenyl)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-1,2-oxazol-5-one?
The InChIKey is CKUZZRUVKWSLOE-MOSHPQCFSA-N. The full InChI is InChI=1S/C22H20FNO4/c23-17-8-6-16(7-9-17)21-20(22(25)28-24-21)13-15-4-10-18(11-5-15)27-14-19-3-1-2-12-26-19/h4-11,13,19H,1-3,12,14H2/b20-13-.
What are the key properties of (4Z)-3-(4-fluorophenyl)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-1,2-oxazol-5-one?
(4Z)-3-(4-fluorophenyl)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-1,2-oxazol-5-one has a molecular weight of 381.40 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-3-(4-fluorophenyl)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-1,2-oxazol-5-one is sourced from PubChem (CID 139254283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).