bis[(9,10-dioxoanthracen-2-yl)methyl] pentanedioate

C35H24O8 — CID 21120719

IUPACbis[(9,10-dioxoanthracen-2-yl)methyl] pentanedioate
SMILESO=C(CCCC(=O)OCc1ccc2c(c1)C(=O)c1ccccc1C2=O)OCc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C35H24O8/c36-30(42-18-20-12-14-26-28(16-20)34(40)24-8-3-1-6-22(24)32(26)38)10-5-11-31(37)43-19-21-13-15-27-29(17-21)35(41)25-9-4-2-7-23(25)33(27)39/h1-4,6-9,12-17H,5,10-11,18-19H2
InChIKeyRTXYURZIJODUST-UHFFFAOYSA-N
MW572.57 g/mol
LogP5.19
Rot. Bonds8

About bis[(9,10-dioxoanthracen-2-yl)methyl] pentanedioate

bis[(9,10-dioxoanthracen-2-yl)methyl] pentanedioate (PubChem CID 21120719) has the molecular formula C35H24O8 and a molecular weight of 572.57 g/mol. Its IUPAC name is bis[(9,10-dioxoanthracen-2-yl)methyl] pentanedioate.

Molecular Properties

Compound Namebis[(9,10-dioxoanthracen-2-yl)methyl] pentanedioate
PubChem CID21120719
Molecular FormulaC35H24O8
Molecular Weight572.57 g/mol
Exact Mass572.15
IUPAC Namebis[(9,10-dioxoanthracen-2-yl)methyl] pentanedioate
SMILESO=C(CCCC(=O)OCc1ccc2c(c1)C(=O)c1ccccc1C2=O)OCc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C35H24O8/c36-30(42-18-20-12-14-26-28(16-20)34(40)24-8-3-1-6-22(24)32(26)38)10-5-11-31(37)43-19-21-13-15-27-29(17-21)35(41)25-9-4-2-7-23(25)33(27)39/h1-4,6-9,12-17H,5,10-11,18-19H2
InChIKeyRTXYURZIJODUST-UHFFFAOYSA-N
XLogP5.19
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.57
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(aminooxymethyl)anthracene-9,10-dione
CID 11402535
12-[(9,10-dioxoanthracen-2-yl)methoxy]dodecanoic acid
CID 102122299
(9,10-dioxoanthracen-2-yl)methyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 137390827
(9,10-dioxoanthracen-2-yl)methyl 2-[[3-(1,1,1-trifluoropropan-2-yl)phenyl]methylsulfanyl]acetate
CID 135019776
5-O-(2-methylpropyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717144
bis[(3-methylphenyl)methyl] pentanedioate
CID 91711013
bis[(3-bromophenyl)methyl] pentanedioate
CID 91708477
(3,4-dichlorophenyl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 8840162
2-(9-oxofluoren-3-yl)acetate
CID 156673919
2-(3-methylbutan-2-yloxymethyl)anthracene-9,10-dione
CID 138749434
(3,4-dimethoxyphenyl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9097092
ethyl 7-[(9-oxofluorene-2-carbonyl)amino]heptanoate
CID 60521776

Frequently Asked Questions

What is the IUPAC name of bis[(9,10-dioxoanthracen-2-yl)methyl] pentanedioate?
The IUPAC name of bis[(9,10-dioxoanthracen-2-yl)methyl] pentanedioate (CID 21120719) is bis[(9,10-dioxoanthracen-2-yl)methyl] pentanedioate.
What is the SMILES notation for bis[(9,10-dioxoanthracen-2-yl)methyl] pentanedioate?
The canonical SMILES for bis[(9,10-dioxoanthracen-2-yl)methyl] pentanedioate is O=C(CCCC(=O)OCc1ccc2c(c1)C(=O)c1ccccc1C2=O)OCc1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of bis[(9,10-dioxoanthracen-2-yl)methyl] pentanedioate?
The InChIKey is RTXYURZIJODUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24O8/c36-30(42-18-20-12-14-26-28(16-20)34(40)24-8-3-1-6-22(24)32(26)38)10-5-11-31(37)43-19-21-13-15-27-29(17-21)35(41)25-9-4-2-7-23(25)33(27)39/h1-4,6-9,12-17H,5,10-11,18-19H2.
What are the key properties of bis[(9,10-dioxoanthracen-2-yl)methyl] pentanedioate?
bis[(9,10-dioxoanthracen-2-yl)methyl] pentanedioate has a molecular weight of 572.57 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(9,10-dioxoanthracen-2-yl)methyl] pentanedioate is sourced from PubChem (CID 21120719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).