4-[[2-[(4-fluorophenyl)methoxy]cyclohexa-1,3-dien-1-yl]methylidene]-3-phenyl-1,2-oxazol-5-one

C23H18FNO3 — CID 171131731

About 4-[[2-[(4-fluorophenyl)methoxy]cyclohexa-1,3-dien-1-yl]methylidene]-3-phenyl-1,2-oxazol-5-one

4-[[2-[(4-fluorophenyl)methoxy]cyclohexa-1,3-dien-1-yl]methylidene]-3-phenyl-1,2-oxazol-5-one (PubChem CID 171131731) has the molecular formula C23H18FNO3 and a molecular weight of 375.40 g/mol. Its IUPAC name is 4-[[2-[(4-fluorophenyl)methoxy]cyclohexa-1,3-dien-1-yl]methylidene]-3-phenyl-1,2-oxazol-5-one.

Molecular Properties

• Compound Name: 4-[[2-[(4-fluorophenyl)methoxy]cyclohexa-1,3-dien-1-yl]methylidene]-3-phenyl-1,2-oxazol-5-one
• PubChem CID: 171131731
• Molecular Formula: C23H18FNO3
• Molecular Weight: 375.40 g/mol
• Exact Mass: 375.13
• IUPAC Name: 4-[[2-[(4-fluorophenyl)methoxy]cyclohexa-1,3-dien-1-yl]methylidene]-3-phenyl-1,2-oxazol-5-one
• SMILES: O=C1ON=C(c2ccccc2)C1=CC1=C(OCc2ccc(F)cc2)C=CCC1
• InChI: InChI=1S/C23H18FNO3/c24-19-12-10-16(11-13-19)15-27-21-9-5-4-8-18(21)14-20-22(25-28-23(20)26)17-6-2-1-3-7-17/h1-3,5-7,9-14H,4,8,15H2
• InChIKey: DCTJODYRAJTAGN-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 47.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.40
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-fluorophenyl)methoxy]cyclohexa-1,3-dien-1-yl]methylidene]-3-phenyl-1,2-oxazol-5-one?

The IUPAC name of 4-[[2-[(4-fluorophenyl)methoxy]cyclohexa-1,3-dien-1-yl]methylidene]-3-phenyl-1,2-oxazol-5-one (CID 171131731) is 4-[[2-[(4-fluorophenyl)methoxy]cyclohexa-1,3-dien-1-yl]methylidene]-3-phenyl-1,2-oxazol-5-one.

What is the SMILES notation for 4-[[2-[(4-fluorophenyl)methoxy]cyclohexa-1,3-dien-1-yl]methylidene]-3-phenyl-1,2-oxazol-5-one?

The canonical SMILES for 4-[[2-[(4-fluorophenyl)methoxy]cyclohexa-1,3-dien-1-yl]methylidene]-3-phenyl-1,2-oxazol-5-one is O=C1ON=C(c2ccccc2)C1=CC1=C(OCc2ccc(F)cc2)C=CCC1.

What is the InChIKey of 4-[[2-[(4-fluorophenyl)methoxy]cyclohexa-1,3-dien-1-yl]methylidene]-3-phenyl-1,2-oxazol-5-one?

The InChIKey is DCTJODYRAJTAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FNO3/c24-19-12-10-16(11-13-19)15-27-21-9-5-4-8-18(21)14-20-22(25-28-23(20)26)17-6-2-1-3-7-17/h1-3,5-7,9-14H,4,8,15H2.

What are the key properties of 4-[[2-[(4-fluorophenyl)methoxy]cyclohexa-1,3-dien-1-yl]methylidene]-3-phenyl-1,2-oxazol-5-one?

4-[[2-[(4-fluorophenyl)methoxy]cyclohexa-1,3-dien-1-yl]methylidene]-3-phenyl-1,2-oxazol-5-one has a molecular weight of 375.40 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(4-fluorophenyl)methoxy]cyclohexa-1,3-dien-1-yl]methylidene]-3-phenyl-1,2-oxazol-5-one is sourced from PubChem (CID 171131731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).