6-[2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-4H-1,4-benzoxazin-3-one

C18H11F6NO2 — CID 76611324

IUPAC6-[2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C=Cc3ccc(C(F)(F)F)cc3C(F)(F)F)cc2N1
InChIInChI=1S/C18H11F6NO2/c19-17(20,21)12-5-4-11(13(8-12)18(22,23)24)3-1-10-2-6-15-14(7-10)25-16(26)9-27-15/h1-8H,9H2,(H,25,26)
InChIKeyIRXIMIUFYNMPPZ-UHFFFAOYSA-N
MW387.28 g/mol
LogP5.23
Rot. Bonds2

About 6-[2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-4H-1,4-benzoxazin-3-one

6-[2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-4H-1,4-benzoxazin-3-one (PubChem CID 76611324) has the molecular formula C18H11F6NO2 and a molecular weight of 387.28 g/mol. Its IUPAC name is 6-[2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-4H-1,4-benzoxazin-3-one
PubChem CID76611324
Molecular FormulaC18H11F6NO2
Molecular Weight387.28 g/mol
Exact Mass387.07
IUPAC Name6-[2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C=Cc3ccc(C(F)(F)F)cc3C(F)(F)F)cc2N1
InChIInChI=1S/C18H11F6NO2/c19-17(20,21)12-5-4-11(13(8-12)18(22,23)24)3-1-10-2-6-15-14(7-10)25-16(26)9-27-15/h1-8H,9H2,(H,25,26)
InChIKeyIRXIMIUFYNMPPZ-UHFFFAOYSA-N
XLogP5.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.28
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 68978797
4-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]benzaldehyde
CID 76611328
6-[2-(3-fluoro-4-hydroxyphenyl)ethenyl]-4H-1,4-benzoxazin-3-one
CID 68977937
6-[2-(3-methylphenyl)ethenyl]-4H-1,4-benzoxazin-3-one
CID 68982207
6-(1,1-difluoroethyl)-4H-1,4-benzoxazin-3-one
CID 84679492
6-[(E)-2-(6-oxo-1H-pyrimidin-2-yl)ethenyl]-4H-1,4-benzoxazin-3-one
CID 100638920
6-(2,2-diphenylethenyl)-4H-1,4-benzoxazin-3-one
CID 11702621
5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 87966357
6-[2-[2-(trifluoromethyl)phenyl]ethyl]-4H-1,4-benzoxazin-3-one
CID 11565976
7-(trifluoromethyl)spiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-4-one
CID 115099119
2-(trifluoromethyl)-6,12-dihydrobenzo[c][1,6]benzoxazocin-11-one
CID 154202632
fluoromethane;6-methyl-4H-1,4-benzoxazin-3-one
CID 143760014

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-4H-1,4-benzoxazin-3-one (CID 76611324) is 6-[2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C=Cc3ccc(C(F)(F)F)cc3C(F)(F)F)cc2N1.
What is the InChIKey of 6-[2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is IRXIMIUFYNMPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F6NO2/c19-17(20,21)12-5-4-11(13(8-12)18(22,23)24)3-1-10-2-6-15-14(7-10)25-16(26)9-27-15/h1-8H,9H2,(H,25,26).
What are the key properties of 6-[2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-4H-1,4-benzoxazin-3-one?
6-[2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 387.28 g/mol, XLogP of 5.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 76611324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).