dimethyl anthracene-9,10-dicarboxylate

C36H28O8 — CID 139057809

IUPACdimethyl anthracene-9,10-dicarboxylate
SMILESCOC(=O)c1c2ccccc2c(C(=O)OC)c2ccccc12.COC(=O)c1c2ccccc2c(C(=O)OC)c2ccccc12
InChIInChI=1S/2C18H14O4/c2*1-21-17(19)15-11-7-3-5-9-13(11)16(18(20)22-2)14-10-6-4-8-12(14)15/h2*3-10H,1-2H3
InChIKeyPXIMLXVLHXVUKM-UHFFFAOYSA-N
MW588.61 g/mol
LogP7.13
Rot. Bonds4

About dimethyl anthracene-9,10-dicarboxylate

dimethyl anthracene-9,10-dicarboxylate (PubChem CID 139057809) has the molecular formula C36H28O8 and a molecular weight of 588.61 g/mol. Its IUPAC name is dimethyl anthracene-9,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl anthracene-9,10-dicarboxylate
PubChem CID139057809
Molecular FormulaC36H28O8
Molecular Weight588.61 g/mol
Exact Mass588.18
IUPAC Namedimethyl anthracene-9,10-dicarboxylate
SMILESCOC(=O)c1c2ccccc2c(C(=O)OC)c2ccccc12.COC(=O)c1c2ccccc2c(C(=O)OC)c2ccccc12
InChIInChI=1S/2C18H14O4/c2*1-21-17(19)15-11-7-3-5-9-13(11)16(18(20)22-2)14-10-6-4-8-12(14)15/h2*3-10H,1-2H3
InChIKeyPXIMLXVLHXVUKM-UHFFFAOYSA-N
XLogP7.13
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.61
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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dimethyl 1-phenylisoquinoline-3,4-dicarboxylate
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methyl 3-hydroxyacridine-9-carboxylate
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CID 12813998

Frequently Asked Questions

What is the IUPAC name of dimethyl anthracene-9,10-dicarboxylate?
The IUPAC name of dimethyl anthracene-9,10-dicarboxylate (CID 139057809) is dimethyl anthracene-9,10-dicarboxylate.
What is the SMILES notation for dimethyl anthracene-9,10-dicarboxylate?
The canonical SMILES for dimethyl anthracene-9,10-dicarboxylate is COC(=O)c1c2ccccc2c(C(=O)OC)c2ccccc12.COC(=O)c1c2ccccc2c(C(=O)OC)c2ccccc12.
What is the InChIKey of dimethyl anthracene-9,10-dicarboxylate?
The InChIKey is PXIMLXVLHXVUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H14O4/c2*1-21-17(19)15-11-7-3-5-9-13(11)16(18(20)22-2)14-10-6-4-8-12(14)15/h2*3-10H,1-2H3.
What are the key properties of dimethyl anthracene-9,10-dicarboxylate?
dimethyl anthracene-9,10-dicarboxylate has a molecular weight of 588.61 g/mol, XLogP of 7.13, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl anthracene-9,10-dicarboxylate is sourced from PubChem (CID 139057809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).