3,4-dimethoxyxanthen-9-one

C15H12O4 — CID 19612268

IUPAC3,4-dimethoxyxanthen-9-one
SMILESCOc1ccc2c(=O)c3ccccc3oc2c1OC
InChIInChI=1S/C15H12O4/c1-17-12-8-7-10-13(16)9-5-3-4-6-11(9)19-14(10)15(12)18-2/h3-8H,1-2H3
InChIKeyFRLDTUABMSTGEB-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.96
Rot. Bonds2

About 3,4-dimethoxyxanthen-9-one

3,4-dimethoxyxanthen-9-one (PubChem CID 19612268) has the molecular formula C15H12O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is 3,4-dimethoxyxanthen-9-one.

Molecular Properties

Compound Name3,4-dimethoxyxanthen-9-one
PubChem CID19612268
Molecular FormulaC15H12O4
Molecular Weight256.26 g/mol
Exact Mass256.07
IUPAC Name3,4-dimethoxyxanthen-9-one
SMILESCOc1ccc2c(=O)c3ccccc3oc2c1OC
InChIInChI=1S/C15H12O4/c1-17-12-8-7-10-13(16)9-5-3-4-6-11(9)19-14(10)15(12)18-2/h3-8H,1-2H3
InChIKeyFRLDTUABMSTGEB-UHFFFAOYSA-N
XLogP2.96
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxyxanthen-9-one?
The IUPAC name of 3,4-dimethoxyxanthen-9-one (CID 19612268) is 3,4-dimethoxyxanthen-9-one.
What is the SMILES notation for 3,4-dimethoxyxanthen-9-one?
The canonical SMILES for 3,4-dimethoxyxanthen-9-one is COc1ccc2c(=O)c3ccccc3oc2c1OC.
What is the InChIKey of 3,4-dimethoxyxanthen-9-one?
The InChIKey is FRLDTUABMSTGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O4/c1-17-12-8-7-10-13(16)9-5-3-4-6-11(9)19-14(10)15(12)18-2/h3-8H,1-2H3.
What are the key properties of 3,4-dimethoxyxanthen-9-one?
3,4-dimethoxyxanthen-9-one has a molecular weight of 256.26 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxyxanthen-9-one is sourced from PubChem (CID 19612268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).