2-methyl-1-(2-methyl-3-prop-1-ynylphenoxy)-3-prop-1-ynylbenzene

C20H18O — CID 156787019

IUPAC2-methyl-1-(2-methyl-3-prop-1-ynylphenoxy)-3-prop-1-ynylbenzene
SMILESCC#Cc1cccc(Oc2cccc(C#CC)c2C)c1C
InChIInChI=1S/C20H18O/c1-5-9-17-11-7-13-19(15(17)3)21-20-14-8-12-18(10-6-2)16(20)4/h7-8,11-14H,1-4H3
InChIKeyFCBIHRWVPJITDQ-UHFFFAOYSA-N
MW274.36 g/mol
LogP4.84
Rot. Bonds2

About 2-methyl-1-(2-methyl-3-prop-1-ynylphenoxy)-3-prop-1-ynylbenzene

2-methyl-1-(2-methyl-3-prop-1-ynylphenoxy)-3-prop-1-ynylbenzene (PubChem CID 156787019) has the molecular formula C20H18O and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-3-prop-1-ynylphenoxy)-3-prop-1-ynylbenzene.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-3-prop-1-ynylphenoxy)-3-prop-1-ynylbenzene
PubChem CID156787019
Molecular FormulaC20H18O
Molecular Weight274.36 g/mol
Exact Mass274.14
IUPAC Name2-methyl-1-(2-methyl-3-prop-1-ynylphenoxy)-3-prop-1-ynylbenzene
SMILESCC#Cc1cccc(Oc2cccc(C#CC)c2C)c1C
InChIInChI=1S/C20H18O/c1-5-9-17-11-7-13-19(15(17)3)21-20-14-8-12-18(10-6-2)16(20)4/h7-8,11-14H,1-4H3
InChIKeyFCBIHRWVPJITDQ-UHFFFAOYSA-N
XLogP4.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-methyl-1-(2-methyl-3-prop-1-ynylphenoxy)-3-prop-1-ynylbenzene 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 2-methyl-1-(2-methyl-3-prop-1-ynylphenoxy)-3-prop-1-ynylbenzene?
The IUPAC name of 2-methyl-1-(2-methyl-3-prop-1-ynylphenoxy)-3-prop-1-ynylbenzene (CID 156787019) is 2-methyl-1-(2-methyl-3-prop-1-ynylphenoxy)-3-prop-1-ynylbenzene.
What is the SMILES notation for 2-methyl-1-(2-methyl-3-prop-1-ynylphenoxy)-3-prop-1-ynylbenzene?
The canonical SMILES for 2-methyl-1-(2-methyl-3-prop-1-ynylphenoxy)-3-prop-1-ynylbenzene is CC#Cc1cccc(Oc2cccc(C#CC)c2C)c1C.
What is the InChIKey of 2-methyl-1-(2-methyl-3-prop-1-ynylphenoxy)-3-prop-1-ynylbenzene?
The InChIKey is FCBIHRWVPJITDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O/c1-5-9-17-11-7-13-19(15(17)3)21-20-14-8-12-18(10-6-2)16(20)4/h7-8,11-14H,1-4H3.
What are the key properties of 2-methyl-1-(2-methyl-3-prop-1-ynylphenoxy)-3-prop-1-ynylbenzene?
2-methyl-1-(2-methyl-3-prop-1-ynylphenoxy)-3-prop-1-ynylbenzene has a molecular weight of 274.36 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-3-prop-1-ynylphenoxy)-3-prop-1-ynylbenzene is sourced from PubChem (CID 156787019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).