2-[4-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)phenoxy]phenyl]-6,7-dimethoxy-3,1-benzoxazin-4-one

C32H24N2O9 — CID 4125069

About 2-[4-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)phenoxy]phenyl]-6,7-dimethoxy-3,1-benzoxazin-4-one

2-[4-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)phenoxy]phenyl]-6,7-dimethoxy-3,1-benzoxazin-4-one (PubChem CID 4125069) has the molecular formula C32H24N2O9 and a molecular weight of 580.55 g/mol. Its IUPAC name is 2-[4-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)phenoxy]phenyl]-6,7-dimethoxy-3,1-benzoxazin-4-one.

Molecular Properties

• Compound Name: 2-[4-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)phenoxy]phenyl]-6,7-dimethoxy-3,1-benzoxazin-4-one
• PubChem CID: 4125069
• Molecular Formula: C32H24N2O9
• Molecular Weight: 580.55 g/mol
• Exact Mass: 580.15
• IUPAC Name: 2-[4-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)phenoxy]phenyl]-6,7-dimethoxy-3,1-benzoxazin-4-one
• SMILES: COc1cc2nc(-c3ccc(Oc4ccc(-c5nc6cc(OC)c(OC)cc6c(=O)o5)cc4)cc3)oc(=O)c2cc1OC
• InChI: InChI=1S/C32H24N2O9/c1-37-25-13-21-23(15-27(25)39-3)33-29(42-31(21)35)17-5-9-19(10-6-17)41-20-11-7-18(8-12-20)30-34-24-16-28(40-4)26(38-2)14-22(24)32(36)43-30/h5-16H,1-4H3
• InChIKey: SATFLTXDOIEOMO-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 132.35 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	580.55
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)phenoxy]phenyl]-6,7-dimethoxy-3,1-benzoxazin-4-one?

The IUPAC name of 2-[4-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)phenoxy]phenyl]-6,7-dimethoxy-3,1-benzoxazin-4-one (CID 4125069) is 2-[4-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)phenoxy]phenyl]-6,7-dimethoxy-3,1-benzoxazin-4-one.

What is the SMILES notation for 2-[4-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)phenoxy]phenyl]-6,7-dimethoxy-3,1-benzoxazin-4-one?

The canonical SMILES for 2-[4-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)phenoxy]phenyl]-6,7-dimethoxy-3,1-benzoxazin-4-one is COc1cc2nc(-c3ccc(Oc4ccc(-c5nc6cc(OC)c(OC)cc6c(=O)o5)cc4)cc3)oc(=O)c2cc1OC.

What is the InChIKey of 2-[4-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)phenoxy]phenyl]-6,7-dimethoxy-3,1-benzoxazin-4-one?

The InChIKey is SATFLTXDOIEOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N2O9/c1-37-25-13-21-23(15-27(25)39-3)33-29(42-31(21)35)17-5-9-19(10-6-17)41-20-11-7-18(8-12-20)30-34-24-16-28(40-4)26(38-2)14-22(24)32(36)43-30/h5-16H,1-4H3.

What are the key properties of 2-[4-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)phenoxy]phenyl]-6,7-dimethoxy-3,1-benzoxazin-4-one?

2-[4-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)phenoxy]phenyl]-6,7-dimethoxy-3,1-benzoxazin-4-one has a molecular weight of 580.55 g/mol, XLogP of 5.85, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)phenoxy]phenyl]-6,7-dimethoxy-3,1-benzoxazin-4-one is sourced from PubChem (CID 4125069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).