[3,7,8-tris(acetyloxymethyl)phenazin-2-yl]methyl acetate

C24H24N2O8 — CID 2748014

IUPAC[3,7,8-tris(acetyloxymethyl)phenazin-2-yl]methyl acetate
SMILESCC(=O)OCc1cc2nc3cc(COC(C)=O)c(COC(C)=O)cc3nc2cc1COC(C)=O
InChIInChI=1S/C24H24N2O8/c1-13(27)31-9-17-5-21-22(6-18(17)10-32-14(2)28)26-24-8-20(12-34-16(4)30)19(7-23(24)25-21)11-33-15(3)29/h5-8H,9-12H2,1-4H3
InChIKeyCESQYWDUSYIKQU-UHFFFAOYSA-N
MW468.46 g/mol
LogP3.04
Rot. Bonds8

About [3,7,8-tris(acetyloxymethyl)phenazin-2-yl]methyl acetate

[3,7,8-tris(acetyloxymethyl)phenazin-2-yl]methyl acetate (PubChem CID 2748014) has the molecular formula C24H24N2O8 and a molecular weight of 468.46 g/mol. Its IUPAC name is [3,7,8-tris(acetyloxymethyl)phenazin-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,7,8-tris(acetyloxymethyl)phenazin-2-yl]methyl acetate
PubChem CID2748014
Molecular FormulaC24H24N2O8
Molecular Weight468.46 g/mol
Exact Mass468.15
IUPAC Name[3,7,8-tris(acetyloxymethyl)phenazin-2-yl]methyl acetate
SMILESCC(=O)OCc1cc2nc3cc(COC(C)=O)c(COC(C)=O)cc3nc2cc1COC(C)=O
InChIInChI=1S/C24H24N2O8/c1-13(27)31-9-17-5-21-22(6-18(17)10-32-14(2)28)26-24-8-20(12-34-16(4)30)19(7-23(24)25-21)11-33-15(3)29/h5-8H,9-12H2,1-4H3
InChIKeyCESQYWDUSYIKQU-UHFFFAOYSA-N
XLogP3.04
TPSA130.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[6-(acetyloxymethyl)-1H-indol-5-yl]methyl acetate
CID 57245491
(2,4-dihydroxyphenyl)methyl acetate
CID 102447193
[5-(acetyloxymethyl)-3-bromo-2,4-dimethylphenyl]methyl acetate
CID 86673308
[8-(acetyloxymethyl)naphthalen-1-yl]methyl acetate
CID 102370759
(2-bromo-6-methyl-3-pyridinyl)methyl acetate
CID 130132753
[3-(acetyloxymethyl)-5-methoxy-2-methylphenyl]methyl acetate
CID 3609489
[6-(acetyloxymethyl)naphthalen-2-yl]methyl acetate
CID 57059015
(2-ethenylfuran-3-yl)methyl acetate
CID 174677957
[3,5,7-tris(acetyloxymethyl)cycloocta-1,3,5,7-tetraen-1-yl]methyl acetate
CID 73449970
[2-(acetyloxymethyl)-4-methylsulfonyloxyphenyl]methyl acetate
CID 137358044
(4-chloro-2-methylphenyl)methyl acetate
CID 91715961
(2-sulfanylphenyl)methyl acetate
CID 118370744

Frequently Asked Questions

What is the IUPAC name of [3,7,8-tris(acetyloxymethyl)phenazin-2-yl]methyl acetate?
The IUPAC name of [3,7,8-tris(acetyloxymethyl)phenazin-2-yl]methyl acetate (CID 2748014) is [3,7,8-tris(acetyloxymethyl)phenazin-2-yl]methyl acetate.
What is the SMILES notation for [3,7,8-tris(acetyloxymethyl)phenazin-2-yl]methyl acetate?
The canonical SMILES for [3,7,8-tris(acetyloxymethyl)phenazin-2-yl]methyl acetate is CC(=O)OCc1cc2nc3cc(COC(C)=O)c(COC(C)=O)cc3nc2cc1COC(C)=O.
What is the InChIKey of [3,7,8-tris(acetyloxymethyl)phenazin-2-yl]methyl acetate?
The InChIKey is CESQYWDUSYIKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O8/c1-13(27)31-9-17-5-21-22(6-18(17)10-32-14(2)28)26-24-8-20(12-34-16(4)30)19(7-23(24)25-21)11-33-15(3)29/h5-8H,9-12H2,1-4H3.
What are the key properties of [3,7,8-tris(acetyloxymethyl)phenazin-2-yl]methyl acetate?
[3,7,8-tris(acetyloxymethyl)phenazin-2-yl]methyl acetate has a molecular weight of 468.46 g/mol, XLogP of 3.04, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3,7,8-tris(acetyloxymethyl)phenazin-2-yl]methyl acetate is sourced from PubChem (CID 2748014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).