bis(1-acetyl-5-hydroxyanthracene-9,10-dione);1-acetyl-5-phenylmethoxyanthracene-9,10-dione

C55H36O12 — CID 160936105

IUPACbis(1-acetyl-5-hydroxyanthracene-9,10-dione);1-acetyl-5-phenylmethoxyanthracene-9,10-dione
SMILESCC(=O)c1cccc2c1C(=O)c1cccc(O)c1C2=O.CC(=O)c1cccc2c1C(=O)c1cccc(O)c1C2=O.CC(=O)c1cccc2c1C(=O)c1cccc(OCc3ccccc3)c1C2=O
InChIInChI=1S/C23H16O4.2C16H10O4/c1-14(24)16-9-5-10-17-20(16)22(25)18-11-6-12-19(21(18)23(17)26)27-13-15-7-3-2-4-8-15;2*1-8(17)9-4-2-5-10-13(9)15(19)11-6-3-7-12(18)14(11)16(10)20/h2-12H,13H2,1H3;2*2-7,18H,1H3
InChIKeySTWVIIUTRLRPFS-UHFFFAOYSA-N
MW888.88 g/mol
LogP8.98
Rot. Bonds6

About bis(1-acetyl-5-hydroxyanthracene-9,10-dione);1-acetyl-5-phenylmethoxyanthracene-9,10-dione

bis(1-acetyl-5-hydroxyanthracene-9,10-dione);1-acetyl-5-phenylmethoxyanthracene-9,10-dione (PubChem CID 160936105) has the molecular formula C55H36O12 and a molecular weight of 888.88 g/mol. Its IUPAC name is bis(1-acetyl-5-hydroxyanthracene-9,10-dione);1-acetyl-5-phenylmethoxyanthracene-9,10-dione.

Molecular Properties

Compound Namebis(1-acetyl-5-hydroxyanthracene-9,10-dione);1-acetyl-5-phenylmethoxyanthracene-9,10-dione
PubChem CID160936105
Molecular FormulaC55H36O12
Molecular Weight888.88 g/mol
Exact Mass888.22
IUPAC Namebis(1-acetyl-5-hydroxyanthracene-9,10-dione);1-acetyl-5-phenylmethoxyanthracene-9,10-dione
SMILESCC(=O)c1cccc2c1C(=O)c1cccc(O)c1C2=O.CC(=O)c1cccc2c1C(=O)c1cccc(O)c1C2=O.CC(=O)c1cccc2c1C(=O)c1cccc(OCc3ccccc3)c1C2=O
InChIInChI=1S/C23H16O4.2C16H10O4/c1-14(24)16-9-5-10-17-20(16)22(25)18-11-6-12-19(21(18)23(17)26)27-13-15-7-3-2-4-8-15;2*1-8(17)9-4-2-5-10-13(9)15(19)11-6-3-7-12(18)14(11)16(10)20/h2-12H,13H2,1H3;2*2-7,18H,1H3
InChIKeySTWVIIUTRLRPFS-UHFFFAOYSA-N
XLogP8.98
TPSA203.32 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.88
LogP ≤ 58.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylprop-2-enyl)-1,5-bis(phenylmethoxy)anthracene-9,10-dione
CID 56934567
2-phenyl-3-phenylmethoxybenzoic acid
CID 174811177
(3R)-4-[9,10-dioxo-1,5-bis(phenylmethoxy)anthracen-2-yl]-3-hydroxy-3-methylbutanoic acid
CID 56934692
1-[4-fluoro-2-(2-phenylmethoxyphenyl)phenyl]ethanone
CID 172649387
methyl 2-[[4-[(2-acetylphenoxy)methyl]phenyl]methoxy]benzoate
CID 59575964
9,10-dioxo-2-phenylmethoxyanthracene-1-carboxylic acid
CID 150017860
1-(2-hydroxy-4-methoxy-5-phenylmethoxyphenyl)ethanone
CID 14235165
[4-[4-[4-[(9-oxofluoren-1-yl)oxymethyl]phenyl]phenoxy]phenyl] acetate
CID 69197131
3-hydroxy-2-phenylmethoxybenzoic acid
CID 67658329
2-bromo-1-(2-fluoro-3-phenylmethoxyphenyl)ethanone;1-(2-fluoro-3-phenylmethoxyphenyl)ethanone
CID 157334885
1-[2-[(4-chlorophenyl)methoxy]phenyl]ethanone
CID 2763955
1-(2-hydroxy-8-phenylmethoxynaphthalen-1-yl)-8-phenylmethoxynaphthalen-2-ol
CID 71528265

Frequently Asked Questions

What is the IUPAC name of bis(1-acetyl-5-hydroxyanthracene-9,10-dione);1-acetyl-5-phenylmethoxyanthracene-9,10-dione?
The IUPAC name of bis(1-acetyl-5-hydroxyanthracene-9,10-dione);1-acetyl-5-phenylmethoxyanthracene-9,10-dione (CID 160936105) is bis(1-acetyl-5-hydroxyanthracene-9,10-dione);1-acetyl-5-phenylmethoxyanthracene-9,10-dione.
What is the SMILES notation for bis(1-acetyl-5-hydroxyanthracene-9,10-dione);1-acetyl-5-phenylmethoxyanthracene-9,10-dione?
The canonical SMILES for bis(1-acetyl-5-hydroxyanthracene-9,10-dione);1-acetyl-5-phenylmethoxyanthracene-9,10-dione is CC(=O)c1cccc2c1C(=O)c1cccc(O)c1C2=O.CC(=O)c1cccc2c1C(=O)c1cccc(O)c1C2=O.CC(=O)c1cccc2c1C(=O)c1cccc(OCc3ccccc3)c1C2=O.
What is the InChIKey of bis(1-acetyl-5-hydroxyanthracene-9,10-dione);1-acetyl-5-phenylmethoxyanthracene-9,10-dione?
The InChIKey is STWVIIUTRLRPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O4.2C16H10O4/c1-14(24)16-9-5-10-17-20(16)22(25)18-11-6-12-19(21(18)23(17)26)27-13-15-7-3-2-4-8-15;2*1-8(17)9-4-2-5-10-13(9)15(19)11-6-3-7-12(18)14(11)16(10)20/h2-12H,13H2,1H3;2*2-7,18H,1H3.
What are the key properties of bis(1-acetyl-5-hydroxyanthracene-9,10-dione);1-acetyl-5-phenylmethoxyanthracene-9,10-dione?
bis(1-acetyl-5-hydroxyanthracene-9,10-dione);1-acetyl-5-phenylmethoxyanthracene-9,10-dione has a molecular weight of 888.88 g/mol, XLogP of 8.98, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-acetyl-5-hydroxyanthracene-9,10-dione);1-acetyl-5-phenylmethoxyanthracene-9,10-dione is sourced from PubChem (CID 160936105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).