2-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-2,5-dimethylphenyl]-6,7-dimethoxy-3,1-benzoxazin-4-one

C28H24N2O8 — CID 143956178

IUPAC2-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-2,5-dimethylphenyl]-6,7-dimethoxy-3,1-benzoxazin-4-one
SMILESCOc1cc2nc(-c3cc(C)c(-c4nc5cc(OC)c(OC)cc5c(=O)o4)cc3C)oc(=O)c2cc1OC
InChIInChI=1S/C28H24N2O8/c1-13-7-16(26-30-20-12-24(36-6)22(34-4)10-18(20)28(32)38-26)14(2)8-15(13)25-29-19-11-23(35-5)21(33-3)9-17(19)27(31)37-25/h7-12H,1-6H3
InChIKeyUOIROZZPSCFRLH-UHFFFAOYSA-N
MW516.51 g/mol
LogP4.67
Rot. Bonds6

About 2-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-2,5-dimethylphenyl]-6,7-dimethoxy-3,1-benzoxazin-4-one

2-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-2,5-dimethylphenyl]-6,7-dimethoxy-3,1-benzoxazin-4-one (PubChem CID 143956178) has the molecular formula C28H24N2O8 and a molecular weight of 516.51 g/mol. Its IUPAC name is 2-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-2,5-dimethylphenyl]-6,7-dimethoxy-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-2,5-dimethylphenyl]-6,7-dimethoxy-3,1-benzoxazin-4-one
PubChem CID143956178
Molecular FormulaC28H24N2O8
Molecular Weight516.51 g/mol
Exact Mass516.15
IUPAC Name2-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-2,5-dimethylphenyl]-6,7-dimethoxy-3,1-benzoxazin-4-one
SMILESCOc1cc2nc(-c3cc(C)c(-c4nc5cc(OC)c(OC)cc5c(=O)o4)cc3C)oc(=O)c2cc1OC
InChIInChI=1S/C28H24N2O8/c1-13-7-16(26-30-20-12-24(36-6)22(34-4)10-18(20)28(32)38-26)14(2)8-15(13)25-29-19-11-23(35-5)21(33-3)9-17(19)27(31)37-25/h7-12H,1-6H3
InChIKeyUOIROZZPSCFRLH-UHFFFAOYSA-N
XLogP4.67
TPSA123.12 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.51
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

6,7-dimethoxy-2-(4-methylphenyl)-3,1-benzoxazin-4-one
CID 678968
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
2-[2-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-1,3-oxazol-4-yl]-6,7-dimethoxy-3,1-benzoxazin-4-one
CID 143956170
2-amino-6,7-dimethoxy-3,1-benzoxazin-4-one
CID 15210346
6,7-dimethoxy-2-(4-methyl-3-nitrophenyl)-3,1-benzoxazin-4-one
CID 2974348
2-[2,4-di(propan-2-yl)phenyl]-6-ethoxy-7-methoxy-3,1-benzoxazin-4-one
CID 25400595
5-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-2-phenylisoindole-1,3-dione
CID 2265809
6,7-dimethoxy-2-(propan-2-ylamino)-3,1-benzoxazin-4-one
CID 72702660
7-methoxy-2-(2-methylphenyl)-3,1-benzoxazin-4-one
CID 10400771
6-methoxy-2-(2-methylphenyl)-3,1-benzoxazin-4-one
CID 10400770
2-[(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione
CID 1238236
2-(2-chlorophenyl)-6,7-diethoxy-3,1-benzoxazin-4-one
CID 8012933

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-2,5-dimethylphenyl]-6,7-dimethoxy-3,1-benzoxazin-4-one?
The IUPAC name of 2-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-2,5-dimethylphenyl]-6,7-dimethoxy-3,1-benzoxazin-4-one (CID 143956178) is 2-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-2,5-dimethylphenyl]-6,7-dimethoxy-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-2,5-dimethylphenyl]-6,7-dimethoxy-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-2,5-dimethylphenyl]-6,7-dimethoxy-3,1-benzoxazin-4-one is COc1cc2nc(-c3cc(C)c(-c4nc5cc(OC)c(OC)cc5c(=O)o4)cc3C)oc(=O)c2cc1OC.
What is the InChIKey of 2-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-2,5-dimethylphenyl]-6,7-dimethoxy-3,1-benzoxazin-4-one?
The InChIKey is UOIROZZPSCFRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O8/c1-13-7-16(26-30-20-12-24(36-6)22(34-4)10-18(20)28(32)38-26)14(2)8-15(13)25-29-19-11-23(35-5)21(33-3)9-17(19)27(31)37-25/h7-12H,1-6H3.
What are the key properties of 2-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-2,5-dimethylphenyl]-6,7-dimethoxy-3,1-benzoxazin-4-one?
2-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-2,5-dimethylphenyl]-6,7-dimethoxy-3,1-benzoxazin-4-one has a molecular weight of 516.51 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-2,5-dimethylphenyl]-6,7-dimethoxy-3,1-benzoxazin-4-one is sourced from PubChem (CID 143956178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).