1-ethynyl-4-methoxy-2-phenylbenzene

C15H12O — CID 101442294

IUPAC1-ethynyl-4-methoxy-2-phenylbenzene
SMILESC#Cc1ccc(OC)cc1-c1ccccc1
InChIInChI=1S/C15H12O/c1-3-12-9-10-14(16-2)11-15(12)13-7-5-4-6-8-13/h1,4-11H,2H3
InChIKeyDXMZKYHBMLDLKB-UHFFFAOYSA-N
MW208.26 g/mol
LogP3.34
Rot. Bonds2

About 1-ethynyl-4-methoxy-2-phenylbenzene

1-ethynyl-4-methoxy-2-phenylbenzene (PubChem CID 101442294) has the molecular formula C15H12O and a molecular weight of 208.26 g/mol. Its IUPAC name is 1-ethynyl-4-methoxy-2-phenylbenzene.

Molecular Properties

Compound Name1-ethynyl-4-methoxy-2-phenylbenzene
PubChem CID101442294
Molecular FormulaC15H12O
Molecular Weight208.26 g/mol
Exact Mass208.09
IUPAC Name1-ethynyl-4-methoxy-2-phenylbenzene
SMILESC#Cc1ccc(OC)cc1-c1ccccc1
InChIInChI=1S/C15H12O/c1-3-12-9-10-14(16-2)11-15(12)13-7-5-4-6-8-13/h1,4-11H,2H3
InChIKeyDXMZKYHBMLDLKB-UHFFFAOYSA-N
XLogP3.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-ethynyl-4-methoxy-2-phenylbenzene 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 1-ethynyl-4-methoxy-2-phenylbenzene?
The IUPAC name of 1-ethynyl-4-methoxy-2-phenylbenzene (CID 101442294) is 1-ethynyl-4-methoxy-2-phenylbenzene.
What is the SMILES notation for 1-ethynyl-4-methoxy-2-phenylbenzene?
The canonical SMILES for 1-ethynyl-4-methoxy-2-phenylbenzene is C#Cc1ccc(OC)cc1-c1ccccc1.
What is the InChIKey of 1-ethynyl-4-methoxy-2-phenylbenzene?
The InChIKey is DXMZKYHBMLDLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O/c1-3-12-9-10-14(16-2)11-15(12)13-7-5-4-6-8-13/h1,4-11H,2H3.
What are the key properties of 1-ethynyl-4-methoxy-2-phenylbenzene?
1-ethynyl-4-methoxy-2-phenylbenzene has a molecular weight of 208.26 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-4-methoxy-2-phenylbenzene is sourced from PubChem (CID 101442294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).