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

C16H9F2NO2 — CID 127032030

IUPAC6-[2-(2,4-difluorophenyl)ethynyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C#Cc3ccc(F)cc3F)cc2N1
InChIInChI=1S/C16H9F2NO2/c17-12-5-4-11(13(18)8-12)3-1-10-2-6-15-14(7-10)19-16(20)9-21-15/h2,4-8H,9H2,(H,19,20)
InChIKeyMKZZKDPWAROYHE-UHFFFAOYSA-N
MW285.25 g/mol
LogP2.70
Rot. Bonds

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

6-[2-(2,4-difluorophenyl)ethynyl]-4H-1,4-benzoxazin-3-one (PubChem CID 127032030) has the molecular formula C16H9F2NO2 and a molecular weight of 285.25 g/mol. Its IUPAC name is 6-[2-(2,4-difluorophenyl)ethynyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(2,4-difluorophenyl)ethynyl]-4H-1,4-benzoxazin-3-one
PubChem CID127032030
Molecular FormulaC16H9F2NO2
Molecular Weight285.25 g/mol
Exact Mass285.06
IUPAC Name6-[2-(2,4-difluorophenyl)ethynyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C#Cc3ccc(F)cc3F)cc2N1
InChIInChI=1S/C16H9F2NO2/c17-12-5-4-11(13(18)8-12)3-1-10-2-6-15-14(7-10)19-16(20)9-21-15/h2,4-8H,9H2,(H,19,20)
InChIKeyMKZZKDPWAROYHE-UHFFFAOYSA-N
XLogP2.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,4-difluorophenyl)ethynyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(2,4-difluorophenyl)ethynyl]-4H-1,4-benzoxazin-3-one (CID 127032030) is 6-[2-(2,4-difluorophenyl)ethynyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(2,4-difluorophenyl)ethynyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(2,4-difluorophenyl)ethynyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C#Cc3ccc(F)cc3F)cc2N1.
What is the InChIKey of 6-[2-(2,4-difluorophenyl)ethynyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is MKZZKDPWAROYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F2NO2/c17-12-5-4-11(13(18)8-12)3-1-10-2-6-15-14(7-10)19-16(20)9-21-15/h2,4-8H,9H2,(H,19,20).
What are the key properties of 6-[2-(2,4-difluorophenyl)ethynyl]-4H-1,4-benzoxazin-3-one?
6-[2-(2,4-difluorophenyl)ethynyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 285.25 g/mol, XLogP of 2.70, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,4-difluorophenyl)ethynyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 127032030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).