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

C26H14N2O4 — CID 67443410

IUPAC2-[4-(4-oxo-3,1-benzoxazin-2-yl)naphthalen-1-yl]-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2ccc(-c3nc4ccccc4c(=O)o3)c3ccccc23)nc2ccccc12
InChIInChI=1S/C26H14N2O4/c29-25-19-9-3-5-11-21(19)27-23(31-25)17-13-14-18(16-8-2-1-7-15(16)17)24-28-22-12-6-4-10-20(22)26(30)32-24/h1-14H
InChIKeyDCMBQNPCRMFNCT-UHFFFAOYSA-N
MW418.41 g/mol
LogP5.18
Rot. Bonds2

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

2-[4-(4-oxo-3,1-benzoxazin-2-yl)naphthalen-1-yl]-3,1-benzoxazin-4-one (PubChem CID 67443410) has the molecular formula C26H14N2O4 and a molecular weight of 418.41 g/mol. Its IUPAC name is 2-[4-(4-oxo-3,1-benzoxazin-2-yl)naphthalen-1-yl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[4-(4-oxo-3,1-benzoxazin-2-yl)naphthalen-1-yl]-3,1-benzoxazin-4-one
PubChem CID67443410
Molecular FormulaC26H14N2O4
Molecular Weight418.41 g/mol
Exact Mass418.10
IUPAC Name2-[4-(4-oxo-3,1-benzoxazin-2-yl)naphthalen-1-yl]-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2ccc(-c3nc4ccccc4c(=O)o3)c3ccccc23)nc2ccccc12
InChIInChI=1S/C26H14N2O4/c29-25-19-9-3-5-11-21(19)27-23(31-25)17-13-14-18(16-8-2-1-7-15(16)17)24-28-22-12-6-4-10-20(22)26(30)32-24/h1-14H
InChIKeyDCMBQNPCRMFNCT-UHFFFAOYSA-N
XLogP5.18
TPSA86.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.41
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-oxo-3,1-benzoxazin-2-yl)naphthalen-1-yl]-3,1-benzoxazin-4-one?
The IUPAC name of 2-[4-(4-oxo-3,1-benzoxazin-2-yl)naphthalen-1-yl]-3,1-benzoxazin-4-one (CID 67443410) is 2-[4-(4-oxo-3,1-benzoxazin-2-yl)naphthalen-1-yl]-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[4-(4-oxo-3,1-benzoxazin-2-yl)naphthalen-1-yl]-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[4-(4-oxo-3,1-benzoxazin-2-yl)naphthalen-1-yl]-3,1-benzoxazin-4-one is O=c1oc(-c2ccc(-c3nc4ccccc4c(=O)o3)c3ccccc23)nc2ccccc12.
What is the InChIKey of 2-[4-(4-oxo-3,1-benzoxazin-2-yl)naphthalen-1-yl]-3,1-benzoxazin-4-one?
The InChIKey is DCMBQNPCRMFNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14N2O4/c29-25-19-9-3-5-11-21(19)27-23(31-25)17-13-14-18(16-8-2-1-7-15(16)17)24-28-22-12-6-4-10-20(22)26(30)32-24/h1-14H.
What are the key properties of 2-[4-(4-oxo-3,1-benzoxazin-2-yl)naphthalen-1-yl]-3,1-benzoxazin-4-one?
2-[4-(4-oxo-3,1-benzoxazin-2-yl)naphthalen-1-yl]-3,1-benzoxazin-4-one has a molecular weight of 418.41 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-oxo-3,1-benzoxazin-2-yl)naphthalen-1-yl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 67443410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).