3-but-1-enylxanthen-9-one

C17H14O2 — CID 174636997

IUPAC3-but-1-enylxanthen-9-one
SMILESCCC=Cc1ccc2c(=O)c3ccccc3oc2c1
InChIInChI=1S/C17H14O2/c1-2-3-6-12-9-10-14-16(11-12)19-15-8-5-4-7-13(15)17(14)18/h3-11H,2H2,1H3
InChIKeyCWPQBDHVWVOIBC-UHFFFAOYSA-N
MW250.30 g/mol
LogP4.37
Rot. Bonds2

About 3-but-1-enylxanthen-9-one

3-but-1-enylxanthen-9-one (PubChem CID 174636997) has the molecular formula C17H14O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-but-1-enylxanthen-9-one.

Molecular Properties

Compound Name3-but-1-enylxanthen-9-one
PubChem CID174636997
Molecular FormulaC17H14O2
Molecular Weight250.30 g/mol
Exact Mass250.10
IUPAC Name3-but-1-enylxanthen-9-one
SMILESCCC=Cc1ccc2c(=O)c3ccccc3oc2c1
InChIInChI=1S/C17H14O2/c1-2-3-6-12-9-10-14-16(11-12)19-15-8-5-4-7-13(15)17(14)18/h3-11H,2H2,1H3
InChIKeyCWPQBDHVWVOIBC-UHFFFAOYSA-N
XLogP4.37
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-but-1-enylxanthen-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-but-1-enylxanthen-9-one?
The IUPAC name of 3-but-1-enylxanthen-9-one (CID 174636997) is 3-but-1-enylxanthen-9-one.
What is the SMILES notation for 3-but-1-enylxanthen-9-one?
The canonical SMILES for 3-but-1-enylxanthen-9-one is CCC=Cc1ccc2c(=O)c3ccccc3oc2c1.
What is the InChIKey of 3-but-1-enylxanthen-9-one?
The InChIKey is CWPQBDHVWVOIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O2/c1-2-3-6-12-9-10-14-16(11-12)19-15-8-5-4-7-13(15)17(14)18/h3-11H,2H2,1H3.
What are the key properties of 3-but-1-enylxanthen-9-one?
3-but-1-enylxanthen-9-one has a molecular weight of 250.30 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-1-enylxanthen-9-one is sourced from PubChem (CID 174636997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).