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

C35H24O8 — CID 4660560

IUPACdimethyl 2,2-bis[(9,10-dioxoanthracen-2-yl)methyl]propanedioate
SMILESCOC(=O)C(Cc1ccc2c(c1)C(=O)c1ccccc1C2=O)(Cc1ccc2c(c1)C(=O)c1ccccc1C2=O)C(=O)OC
InChIInChI=1S/C35H24O8/c1-42-33(40)35(34(41)43-2,17-19-11-13-25-27(15-19)31(38)23-9-5-3-7-21(23)29(25)36)18-20-12-14-26-28(16-20)32(39)24-10-6-4-8-22(24)30(26)37/h3-16H,17-18H2,1-2H3
InChIKeyQMOXYMMCCBRYKD-UHFFFAOYSA-N
MW572.57 g/mol
LogP4.36
Rot. Bonds6

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

dimethyl 2,2-bis[(9,10-dioxoanthracen-2-yl)methyl]propanedioate (PubChem CID 4660560) has the molecular formula C35H24O8 and a molecular weight of 572.57 g/mol. Its IUPAC name is dimethyl 2,2-bis[(9,10-dioxoanthracen-2-yl)methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2,2-bis[(9,10-dioxoanthracen-2-yl)methyl]propanedioate
PubChem CID4660560
Molecular FormulaC35H24O8
Molecular Weight572.57 g/mol
Exact Mass572.15
IUPAC Namedimethyl 2,2-bis[(9,10-dioxoanthracen-2-yl)methyl]propanedioate
SMILESCOC(=O)C(Cc1ccc2c(c1)C(=O)c1ccccc1C2=O)(Cc1ccc2c(c1)C(=O)c1ccccc1C2=O)C(=O)OC
InChIInChI=1S/C35H24O8/c1-42-33(40)35(34(41)43-2,17-19-11-13-25-27(15-19)31(38)23-9-5-3-7-21(23)29(25)36)18-20-12-14-26-28(16-20)32(39)24-10-6-4-8-22(24)30(26)37/h3-16H,17-18H2,1-2H3
InChIKeyQMOXYMMCCBRYKD-UHFFFAOYSA-N
XLogP4.36
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.57
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,2-bis[(9,10-dioxoanthracen-2-yl)methyl]propanedioate?
The IUPAC name of dimethyl 2,2-bis[(9,10-dioxoanthracen-2-yl)methyl]propanedioate (CID 4660560) is dimethyl 2,2-bis[(9,10-dioxoanthracen-2-yl)methyl]propanedioate.
What is the SMILES notation for dimethyl 2,2-bis[(9,10-dioxoanthracen-2-yl)methyl]propanedioate?
The canonical SMILES for dimethyl 2,2-bis[(9,10-dioxoanthracen-2-yl)methyl]propanedioate is COC(=O)C(Cc1ccc2c(c1)C(=O)c1ccccc1C2=O)(Cc1ccc2c(c1)C(=O)c1ccccc1C2=O)C(=O)OC.
What is the InChIKey of dimethyl 2,2-bis[(9,10-dioxoanthracen-2-yl)methyl]propanedioate?
The InChIKey is QMOXYMMCCBRYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24O8/c1-42-33(40)35(34(41)43-2,17-19-11-13-25-27(15-19)31(38)23-9-5-3-7-21(23)29(25)36)18-20-12-14-26-28(16-20)32(39)24-10-6-4-8-22(24)30(26)37/h3-16H,17-18H2,1-2H3.
What are the key properties of dimethyl 2,2-bis[(9,10-dioxoanthracen-2-yl)methyl]propanedioate?
dimethyl 2,2-bis[(9,10-dioxoanthracen-2-yl)methyl]propanedioate has a molecular weight of 572.57 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,2-bis[(9,10-dioxoanthracen-2-yl)methyl]propanedioate is sourced from PubChem (CID 4660560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).