2-[4-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]phenyl]-3,1-benzoxazin-4-one

C28H16N2O4 — CID 13267781

IUPAC2-[4-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]phenyl]-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2ccc(-c3ccc(-c4nc5ccccc5c(=O)o4)cc3)cc2)nc2ccccc12
InChIInChI=1S/C28H16N2O4/c31-27-21-5-1-3-7-23(21)29-25(33-27)19-13-9-17(10-14-19)18-11-15-20(16-12-18)26-30-24-8-4-2-6-22(24)28(32)34-26/h1-16H
InChIKeyWDGCFHNXXLRCII-UHFFFAOYSA-N
MW444.45 g/mol
LogP5.69
Rot. Bonds3

About 2-[4-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]phenyl]-3,1-benzoxazin-4-one

2-[4-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]phenyl]-3,1-benzoxazin-4-one (PubChem CID 13267781) has the molecular formula C28H16N2O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is 2-[4-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]phenyl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[4-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]phenyl]-3,1-benzoxazin-4-one
PubChem CID13267781
Molecular FormulaC28H16N2O4
Molecular Weight444.45 g/mol
Exact Mass444.11
IUPAC Name2-[4-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]phenyl]-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2ccc(-c3ccc(-c4nc5ccccc5c(=O)o4)cc3)cc2)nc2ccccc12
InChIInChI=1S/C28H16N2O4/c31-27-21-5-1-3-7-23(21)29-25(33-27)19-13-9-17(10-14-19)18-11-15-20(16-12-18)26-30-24-8-4-2-6-22(24)28(32)34-26/h1-16H
InChIKeyWDGCFHNXXLRCII-UHFFFAOYSA-N
XLogP5.69
TPSA86.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.45
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]phenyl]-3,1-benzoxazin-4-one?
The IUPAC name of 2-[4-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]phenyl]-3,1-benzoxazin-4-one (CID 13267781) is 2-[4-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]phenyl]-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[4-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]phenyl]-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[4-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]phenyl]-3,1-benzoxazin-4-one is O=c1oc(-c2ccc(-c3ccc(-c4nc5ccccc5c(=O)o4)cc3)cc2)nc2ccccc12.
What is the InChIKey of 2-[4-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]phenyl]-3,1-benzoxazin-4-one?
The InChIKey is WDGCFHNXXLRCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16N2O4/c31-27-21-5-1-3-7-23(21)29-25(33-27)19-13-9-17(10-14-19)18-11-15-20(16-12-18)26-30-24-8-4-2-6-22(24)28(32)34-26/h1-16H.
What are the key properties of 2-[4-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]phenyl]-3,1-benzoxazin-4-one?
2-[4-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]phenyl]-3,1-benzoxazin-4-one has a molecular weight of 444.45 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]phenyl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 13267781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).