[3-[3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)phenyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate

C26H16N2O12 — CID 140988369

IUPAC[3-[3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)phenyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate
SMILESCOC(=O)Oc1cccc2c(=O)n(-c3cccc(-n4c(=O)oc5c(OC(=O)OC)cccc5c4=O)c3)c(=O)oc12
InChIInChI=1S/C26H16N2O12/c1-35-25(33)37-17-10-4-8-15-19(17)39-23(31)27(21(15)29)13-6-3-7-14(12-13)28-22(30)16-9-5-11-18(38-26(34)36-2)20(16)40-24(28)32/h3-12H,1-2H3
InChIKeyBKHITAAEFMBEMU-UHFFFAOYSA-N
MW548.42 g/mol
LogP2.49
Rot. Bonds4

About [3-[3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)phenyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate

[3-[3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)phenyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate (PubChem CID 140988369) has the molecular formula C26H16N2O12 and a molecular weight of 548.42 g/mol. Its IUPAC name is [3-[3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)phenyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate.

Molecular Properties

Compound Name[3-[3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)phenyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate
PubChem CID140988369
Molecular FormulaC26H16N2O12
Molecular Weight548.42 g/mol
Exact Mass548.07
IUPAC Name[3-[3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)phenyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate
SMILESCOC(=O)Oc1cccc2c(=O)n(-c3cccc(-n4c(=O)oc5c(OC(=O)OC)cccc5c4=O)c3)c(=O)oc12
InChIInChI=1S/C26H16N2O12/c1-35-25(33)37-17-10-4-8-15-19(17)39-23(31)27(21(15)29)13-6-3-7-14(12-13)28-22(30)16-9-5-11-18(38-26(34)36-2)20(16)40-24(28)32/h3-12H,1-2H3
InChIKeyBKHITAAEFMBEMU-UHFFFAOYSA-N
XLogP2.49
TPSA175.48 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.42
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)phenyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate?
The IUPAC name of [3-[3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)phenyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate (CID 140988369) is [3-[3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)phenyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate.
What is the SMILES notation for [3-[3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)phenyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate?
The canonical SMILES for [3-[3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)phenyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate is COC(=O)Oc1cccc2c(=O)n(-c3cccc(-n4c(=O)oc5c(OC(=O)OC)cccc5c4=O)c3)c(=O)oc12.
What is the InChIKey of [3-[3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)phenyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate?
The InChIKey is BKHITAAEFMBEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2O12/c1-35-25(33)37-17-10-4-8-15-19(17)39-23(31)27(21(15)29)13-6-3-7-14(12-13)28-22(30)16-9-5-11-18(38-26(34)36-2)20(16)40-24(28)32/h3-12H,1-2H3.
What are the key properties of [3-[3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)phenyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate?
[3-[3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)phenyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate has a molecular weight of 548.42 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)phenyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate is sourced from PubChem (CID 140988369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).