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

C28H30N2O4 — CID 90939592

IUPACethane;2-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one
SMILESCC.CC.CC.O=c1oc(-c2ccc(-c3nc4ccccc4c(=O)o3)cc2)nc2ccccc12
InChIInChI=1S/C22H12N2O4.3C2H6/c25-21-15-5-1-3-7-17(15)23-19(27-21)13-9-11-14(12-10-13)20-24-18-8-4-2-6-16(18)22(26)28-20;3*1-2/h1-12H;3*1-2H3
InChIKeyQLYGCCAEPUUDOY-UHFFFAOYSA-N
MW458.56 g/mol
LogP7.10
Rot. Bonds2

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

ethane;2-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one (PubChem CID 90939592) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is ethane;2-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Nameethane;2-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one
PubChem CID90939592
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Nameethane;2-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one
SMILESCC.CC.CC.O=c1oc(-c2ccc(-c3nc4ccccc4c(=O)o3)cc2)nc2ccccc12
InChIInChI=1S/C22H12N2O4.3C2H6/c25-21-15-5-1-3-7-17(15)23-19(27-21)13-9-11-14(12-10-13)20-24-18-8-4-2-6-16(18)22(26)28-20;3*1-2/h1-12H;3*1-2H3
InChIKeyQLYGCCAEPUUDOY-UHFFFAOYSA-N
XLogP7.10
TPSA86.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one?
The IUPAC name of ethane;2-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one (CID 90939592) is ethane;2-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one.
What is the SMILES notation for ethane;2-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one?
The canonical SMILES for ethane;2-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one is CC.CC.CC.O=c1oc(-c2ccc(-c3nc4ccccc4c(=O)o3)cc2)nc2ccccc12.
What is the InChIKey of ethane;2-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one?
The InChIKey is QLYGCCAEPUUDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N2O4.3C2H6/c25-21-15-5-1-3-7-17(15)23-19(27-21)13-9-11-14(12-10-13)20-24-18-8-4-2-6-16(18)22(26)28-20;3*1-2/h1-12H;3*1-2H3.
What are the key properties of ethane;2-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one?
ethane;2-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one has a molecular weight of 458.56 g/mol, XLogP of 7.10, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 90939592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).