6-[(E)-2-(2,4-difluorophenyl)-2-phenylethenyl]-4H-1,4-benzoxazin-3-one

C22H15F2NO2 — CID 127032033

IUPAC6-[(E)-2-(2,4-difluorophenyl)-2-phenylethenyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(/C=C(\c3ccccc3)c3ccc(F)cc3F)cc2N1
InChIInChI=1S/C22H15F2NO2/c23-16-7-8-17(19(24)12-16)18(15-4-2-1-3-5-15)10-14-6-9-21-20(11-14)25-22(26)13-27-21/h1-12H,13H2,(H,25,26)/b18-10+
InChIKeyDYAWCTLGJUXTGK-VCHYOVAHSA-N
MW363.36 g/mol
LogP4.88
Rot. Bonds3

About 6-[(E)-2-(2,4-difluorophenyl)-2-phenylethenyl]-4H-1,4-benzoxazin-3-one

6-[(E)-2-(2,4-difluorophenyl)-2-phenylethenyl]-4H-1,4-benzoxazin-3-one (PubChem CID 127032033) has the molecular formula C22H15F2NO2 and a molecular weight of 363.36 g/mol. Its IUPAC name is 6-[(E)-2-(2,4-difluorophenyl)-2-phenylethenyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(E)-2-(2,4-difluorophenyl)-2-phenylethenyl]-4H-1,4-benzoxazin-3-one
PubChem CID127032033
Molecular FormulaC22H15F2NO2
Molecular Weight363.36 g/mol
Exact Mass363.11
IUPAC Name6-[(E)-2-(2,4-difluorophenyl)-2-phenylethenyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(/C=C(\c3ccccc3)c3ccc(F)cc3F)cc2N1
InChIInChI=1S/C22H15F2NO2/c23-16-7-8-17(19(24)12-16)18(15-4-2-1-3-5-15)10-14-6-9-21-20(11-14)25-22(26)13-27-21/h1-12H,13H2,(H,25,26)/b18-10+
InChIKeyDYAWCTLGJUXTGK-VCHYOVAHSA-N
XLogP4.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(2,4-difluorophenyl)-2-phenylethenyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(E)-2-(2,4-difluorophenyl)-2-phenylethenyl]-4H-1,4-benzoxazin-3-one (CID 127032033) is 6-[(E)-2-(2,4-difluorophenyl)-2-phenylethenyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(E)-2-(2,4-difluorophenyl)-2-phenylethenyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(E)-2-(2,4-difluorophenyl)-2-phenylethenyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(/C=C(\c3ccccc3)c3ccc(F)cc3F)cc2N1.
What is the InChIKey of 6-[(E)-2-(2,4-difluorophenyl)-2-phenylethenyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is DYAWCTLGJUXTGK-VCHYOVAHSA-N. The full InChI is InChI=1S/C22H15F2NO2/c23-16-7-8-17(19(24)12-16)18(15-4-2-1-3-5-15)10-14-6-9-21-20(11-14)25-22(26)13-27-21/h1-12H,13H2,(H,25,26)/b18-10+.
What are the key properties of 6-[(E)-2-(2,4-difluorophenyl)-2-phenylethenyl]-4H-1,4-benzoxazin-3-one?
6-[(E)-2-(2,4-difluorophenyl)-2-phenylethenyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 363.36 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(2,4-difluorophenyl)-2-phenylethenyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 127032033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).