anisole;2-ethynylchromen-4-one

C18H14O3 — CID 174631759

IUPACanisole;2-ethynylchromen-4-one
SMILESC#Cc1cc(=O)c2ccccc2o1.COc1ccccc1
InChIInChI=1S/C11H6O2.C7H8O/c1-2-8-7-10(12)9-5-3-4-6-11(9)13-8;1-8-7-5-3-2-4-6-7/h1,3-7H;2-6H,1H3
InChIKeyKWELBHDQNNWONG-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.47
Rot. Bonds1

About anisole;2-ethynylchromen-4-one

anisole;2-ethynylchromen-4-one (PubChem CID 174631759) has the molecular formula C18H14O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is anisole;2-ethynylchromen-4-one.

Molecular Properties

Compound Nameanisole;2-ethynylchromen-4-one
PubChem CID174631759
Molecular FormulaC18H14O3
Molecular Weight278.31 g/mol
Exact Mass278.09
IUPAC Nameanisole;2-ethynylchromen-4-one
SMILESC#Cc1cc(=O)c2ccccc2o1.COc1ccccc1
InChIInChI=1S/C11H6O2.C7H8O/c1-2-8-7-10(12)9-5-3-4-6-11(9)13-8;1-8-7-5-3-2-4-6-7/h1,3-7H;2-6H,1H3
InChIKeyKWELBHDQNNWONG-UHFFFAOYSA-N
XLogP3.47
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze anisole;2-ethynylchromen-4-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 anisole;2-ethynylchromen-4-one?
The IUPAC name of anisole;2-ethynylchromen-4-one (CID 174631759) is anisole;2-ethynylchromen-4-one.
What is the SMILES notation for anisole;2-ethynylchromen-4-one?
The canonical SMILES for anisole;2-ethynylchromen-4-one is C#Cc1cc(=O)c2ccccc2o1.COc1ccccc1.
What is the InChIKey of anisole;2-ethynylchromen-4-one?
The InChIKey is KWELBHDQNNWONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6O2.C7H8O/c1-2-8-7-10(12)9-5-3-4-6-11(9)13-8;1-8-7-5-3-2-4-6-7/h1,3-7H;2-6H,1H3.
What are the key properties of anisole;2-ethynylchromen-4-one?
anisole;2-ethynylchromen-4-one has a molecular weight of 278.31 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for anisole;2-ethynylchromen-4-one is sourced from PubChem (CID 174631759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).