5-chloro-2-phenyl-3,1-benzoxazin-4-one;2-[3-(difluoromethoxy)phenyl]-5-fluoro-3,1-benzoxazin-4-one

C29H16ClF3N2O5 — CID 70521864

IUPAC5-chloro-2-phenyl-3,1-benzoxazin-4-one;2-[3-(difluoromethoxy)phenyl]-5-fluoro-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2cccc(OC(F)F)c2)nc2cccc(F)c12.O=c1oc(-c2ccccc2)nc2cccc(Cl)c12
InChIInChI=1S/C15H8F3NO3.C14H8ClNO2/c16-10-5-2-6-11-12(10)14(20)22-13(19-11)8-3-1-4-9(7-8)21-15(17)18;15-10-7-4-8-11-12(10)14(17)18-13(16-11)9-5-2-1-3-6-9/h1-7,15H;1-8H
InChIKeyNUMWFJUHDPYJRZ-UHFFFAOYSA-N
MW564.90 g/mol
LogP7.10
Rot. Bonds4

About 5-chloro-2-phenyl-3,1-benzoxazin-4-one;2-[3-(difluoromethoxy)phenyl]-5-fluoro-3,1-benzoxazin-4-one

5-chloro-2-phenyl-3,1-benzoxazin-4-one;2-[3-(difluoromethoxy)phenyl]-5-fluoro-3,1-benzoxazin-4-one (PubChem CID 70521864) has the molecular formula C29H16ClF3N2O5 and a molecular weight of 564.90 g/mol. Its IUPAC name is 5-chloro-2-phenyl-3,1-benzoxazin-4-one;2-[3-(difluoromethoxy)phenyl]-5-fluoro-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name5-chloro-2-phenyl-3,1-benzoxazin-4-one;2-[3-(difluoromethoxy)phenyl]-5-fluoro-3,1-benzoxazin-4-one
PubChem CID70521864
Molecular FormulaC29H16ClF3N2O5
Molecular Weight564.90 g/mol
Exact Mass564.07
IUPAC Name5-chloro-2-phenyl-3,1-benzoxazin-4-one;2-[3-(difluoromethoxy)phenyl]-5-fluoro-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2cccc(OC(F)F)c2)nc2cccc(F)c12.O=c1oc(-c2ccccc2)nc2cccc(Cl)c12
InChIInChI=1S/C15H8F3NO3.C14H8ClNO2/c16-10-5-2-6-11-12(10)14(20)22-13(19-11)8-3-1-4-9(7-8)21-15(17)18;15-10-7-4-8-11-12(10)14(17)18-13(16-11)9-5-2-1-3-6-9/h1-7,15H;1-8H
InChIKeyNUMWFJUHDPYJRZ-UHFFFAOYSA-N
XLogP7.10
TPSA95.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.90
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-phenyl-3,1-benzoxazin-4-one;2-[3-(difluoromethoxy)phenyl]-5-fluoro-3,1-benzoxazin-4-one?
The IUPAC name of 5-chloro-2-phenyl-3,1-benzoxazin-4-one;2-[3-(difluoromethoxy)phenyl]-5-fluoro-3,1-benzoxazin-4-one (CID 70521864) is 5-chloro-2-phenyl-3,1-benzoxazin-4-one;2-[3-(difluoromethoxy)phenyl]-5-fluoro-3,1-benzoxazin-4-one.
What is the SMILES notation for 5-chloro-2-phenyl-3,1-benzoxazin-4-one;2-[3-(difluoromethoxy)phenyl]-5-fluoro-3,1-benzoxazin-4-one?
The canonical SMILES for 5-chloro-2-phenyl-3,1-benzoxazin-4-one;2-[3-(difluoromethoxy)phenyl]-5-fluoro-3,1-benzoxazin-4-one is O=c1oc(-c2cccc(OC(F)F)c2)nc2cccc(F)c12.O=c1oc(-c2ccccc2)nc2cccc(Cl)c12.
What is the InChIKey of 5-chloro-2-phenyl-3,1-benzoxazin-4-one;2-[3-(difluoromethoxy)phenyl]-5-fluoro-3,1-benzoxazin-4-one?
The InChIKey is NUMWFJUHDPYJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3NO3.C14H8ClNO2/c16-10-5-2-6-11-12(10)14(20)22-13(19-11)8-3-1-4-9(7-8)21-15(17)18;15-10-7-4-8-11-12(10)14(17)18-13(16-11)9-5-2-1-3-6-9/h1-7,15H;1-8H.
What are the key properties of 5-chloro-2-phenyl-3,1-benzoxazin-4-one;2-[3-(difluoromethoxy)phenyl]-5-fluoro-3,1-benzoxazin-4-one?
5-chloro-2-phenyl-3,1-benzoxazin-4-one;2-[3-(difluoromethoxy)phenyl]-5-fluoro-3,1-benzoxazin-4-one has a molecular weight of 564.90 g/mol, XLogP of 7.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-phenyl-3,1-benzoxazin-4-one;2-[3-(difluoromethoxy)phenyl]-5-fluoro-3,1-benzoxazin-4-one is sourced from PubChem (CID 70521864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).