1-ethenyl-4-methoxyxanthen-9-one

C16H12O3 — CID 11391100

IUPAC1-ethenyl-4-methoxyxanthen-9-one
SMILESC=Cc1ccc(OC)c2oc3ccccc3c(=O)c12
InChIInChI=1S/C16H12O3/c1-3-10-8-9-13(18-2)16-14(10)15(17)11-6-4-5-7-12(11)19-16/h3-9H,1H2,2H3
InChIKeySSXHEXQZZJAYHZ-UHFFFAOYSA-N
MW252.27 g/mol
LogP3.60
Rot. Bonds2

About 1-ethenyl-4-methoxyxanthen-9-one

1-ethenyl-4-methoxyxanthen-9-one (PubChem CID 11391100) has the molecular formula C16H12O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 1-ethenyl-4-methoxyxanthen-9-one.

Molecular Properties

Compound Name1-ethenyl-4-methoxyxanthen-9-one
PubChem CID11391100
Molecular FormulaC16H12O3
Molecular Weight252.27 g/mol
Exact Mass252.08
IUPAC Name1-ethenyl-4-methoxyxanthen-9-one
SMILESC=Cc1ccc(OC)c2oc3ccccc3c(=O)c12
InChIInChI=1S/C16H12O3/c1-3-10-8-9-13(18-2)16-14(10)15(17)11-6-4-5-7-12(11)19-16/h3-9H,1H2,2H3
InChIKeySSXHEXQZZJAYHZ-UHFFFAOYSA-N
XLogP3.60
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-ethenyl-4-methoxyxanthen-9-one?
The IUPAC name of 1-ethenyl-4-methoxyxanthen-9-one (CID 11391100) is 1-ethenyl-4-methoxyxanthen-9-one.
What is the SMILES notation for 1-ethenyl-4-methoxyxanthen-9-one?
The canonical SMILES for 1-ethenyl-4-methoxyxanthen-9-one is C=Cc1ccc(OC)c2oc3ccccc3c(=O)c12.
What is the InChIKey of 1-ethenyl-4-methoxyxanthen-9-one?
The InChIKey is SSXHEXQZZJAYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O3/c1-3-10-8-9-13(18-2)16-14(10)15(17)11-6-4-5-7-12(11)19-16/h3-9H,1H2,2H3.
What are the key properties of 1-ethenyl-4-methoxyxanthen-9-one?
1-ethenyl-4-methoxyxanthen-9-one has a molecular weight of 252.27 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-4-methoxyxanthen-9-one is sourced from PubChem (CID 11391100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).