2-[(E)-2-[3,4-bis(difluoromethoxy)phenyl]ethenyl]-3,1-benzoxazin-4-one

C18H11F4NO4 — CID 51346976

IUPAC2-[(E)-2-[3,4-bis(difluoromethoxy)phenyl]ethenyl]-3,1-benzoxazin-4-one
SMILESO=c1oc(/C=C/c2ccc(OC(F)F)c(OC(F)F)c2)nc2ccccc12
InChIInChI=1S/C18H11F4NO4/c19-17(20)25-13-7-5-10(9-14(13)26-18(21)22)6-8-15-23-12-4-2-1-3-11(12)16(24)27-15/h1-9,17-18H/b8-6+
InChIKeyLSOCRFYTBUHIGW-SOFGYWHQSA-N
MW381.28 g/mol
LogP4.56
Rot. Bonds6

About 2-[(E)-2-[3,4-bis(difluoromethoxy)phenyl]ethenyl]-3,1-benzoxazin-4-one

2-[(E)-2-[3,4-bis(difluoromethoxy)phenyl]ethenyl]-3,1-benzoxazin-4-one (PubChem CID 51346976) has the molecular formula C18H11F4NO4 and a molecular weight of 381.28 g/mol. Its IUPAC name is 2-[(E)-2-[3,4-bis(difluoromethoxy)phenyl]ethenyl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[(E)-2-[3,4-bis(difluoromethoxy)phenyl]ethenyl]-3,1-benzoxazin-4-one
PubChem CID51346976
Molecular FormulaC18H11F4NO4
Molecular Weight381.28 g/mol
Exact Mass381.06
IUPAC Name2-[(E)-2-[3,4-bis(difluoromethoxy)phenyl]ethenyl]-3,1-benzoxazin-4-one
SMILESO=c1oc(/C=C/c2ccc(OC(F)F)c(OC(F)F)c2)nc2ccccc12
InChIInChI=1S/C18H11F4NO4/c19-17(20)25-13-7-5-10(9-14(13)26-18(21)22)6-8-15-23-12-4-2-1-3-11(12)16(24)27-15/h1-9,17-18H/b8-6+
InChIKeyLSOCRFYTBUHIGW-SOFGYWHQSA-N
XLogP4.56
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.28
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[3,4-bis(difluoromethoxy)phenyl]ethenyl]-3,1-benzoxazin-4-one?
The IUPAC name of 2-[(E)-2-[3,4-bis(difluoromethoxy)phenyl]ethenyl]-3,1-benzoxazin-4-one (CID 51346976) is 2-[(E)-2-[3,4-bis(difluoromethoxy)phenyl]ethenyl]-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[(E)-2-[3,4-bis(difluoromethoxy)phenyl]ethenyl]-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[(E)-2-[3,4-bis(difluoromethoxy)phenyl]ethenyl]-3,1-benzoxazin-4-one is O=c1oc(/C=C/c2ccc(OC(F)F)c(OC(F)F)c2)nc2ccccc12.
What is the InChIKey of 2-[(E)-2-[3,4-bis(difluoromethoxy)phenyl]ethenyl]-3,1-benzoxazin-4-one?
The InChIKey is LSOCRFYTBUHIGW-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H11F4NO4/c19-17(20)25-13-7-5-10(9-14(13)26-18(21)22)6-8-15-23-12-4-2-1-3-11(12)16(24)27-15/h1-9,17-18H/b8-6+.
What are the key properties of 2-[(E)-2-[3,4-bis(difluoromethoxy)phenyl]ethenyl]-3,1-benzoxazin-4-one?
2-[(E)-2-[3,4-bis(difluoromethoxy)phenyl]ethenyl]-3,1-benzoxazin-4-one has a molecular weight of 381.28 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[3,4-bis(difluoromethoxy)phenyl]ethenyl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 51346976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).