1-(2-phenylethynyl)xanthen-3-one

C21H12O2 — CID 175005105

IUPAC1-(2-phenylethynyl)xanthen-3-one
SMILESO=c1cc2oc3ccccc3cc-2c(C#Cc2ccccc2)c1
InChIInChI=1S/C21H12O2/c22-18-12-16(11-10-15-6-2-1-3-7-15)19-13-17-8-4-5-9-20(17)23-21(19)14-18/h1-9,12-14H
InChIKeyMARDMRIGCAJDGI-UHFFFAOYSA-N
MW296.32 g/mol
LogP4.30
Rot. Bonds

About 1-(2-phenylethynyl)xanthen-3-one

1-(2-phenylethynyl)xanthen-3-one (PubChem CID 175005105) has the molecular formula C21H12O2 and a molecular weight of 296.32 g/mol. Its IUPAC name is 1-(2-phenylethynyl)xanthen-3-one.

Molecular Properties

Compound Name1-(2-phenylethynyl)xanthen-3-one
PubChem CID175005105
Molecular FormulaC21H12O2
Molecular Weight296.32 g/mol
Exact Mass296.08
IUPAC Name1-(2-phenylethynyl)xanthen-3-one
SMILESO=c1cc2oc3ccccc3cc-2c(C#Cc2ccccc2)c1
InChIInChI=1S/C21H12O2/c22-18-12-16(11-10-15-6-2-1-3-7-15)19-13-17-8-4-5-9-20(17)23-21(19)14-18/h1-9,12-14H
InChIKeyMARDMRIGCAJDGI-UHFFFAOYSA-N
XLogP4.30
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethynyl)xanthen-3-one?
The IUPAC name of 1-(2-phenylethynyl)xanthen-3-one (CID 175005105) is 1-(2-phenylethynyl)xanthen-3-one.
What is the SMILES notation for 1-(2-phenylethynyl)xanthen-3-one?
The canonical SMILES for 1-(2-phenylethynyl)xanthen-3-one is O=c1cc2oc3ccccc3cc-2c(C#Cc2ccccc2)c1.
What is the InChIKey of 1-(2-phenylethynyl)xanthen-3-one?
The InChIKey is MARDMRIGCAJDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12O2/c22-18-12-16(11-10-15-6-2-1-3-7-15)19-13-17-8-4-5-9-20(17)23-21(19)14-18/h1-9,12-14H.
What are the key properties of 1-(2-phenylethynyl)xanthen-3-one?
1-(2-phenylethynyl)xanthen-3-one has a molecular weight of 296.32 g/mol, XLogP of 4.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethynyl)xanthen-3-one is sourced from PubChem (CID 175005105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).