1-ethynyl-2-(3-methoxyphenyl)-4-methylbenzene

C16H14O — CID 169408154

IUPAC1-ethynyl-2-(3-methoxyphenyl)-4-methylbenzene
SMILESC#Cc1ccc(C)cc1-c1cccc(OC)c1
InChIInChI=1S/C16H14O/c1-4-13-9-8-12(2)10-16(13)14-6-5-7-15(11-14)17-3/h1,5-11H,2-3H3
InChIKeyCKJMYQPTNCOQES-UHFFFAOYSA-N
MW222.29 g/mol
LogP3.65
Rot. Bonds2

About 1-ethynyl-2-(3-methoxyphenyl)-4-methylbenzene

1-ethynyl-2-(3-methoxyphenyl)-4-methylbenzene (PubChem CID 169408154) has the molecular formula C16H14O and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-ethynyl-2-(3-methoxyphenyl)-4-methylbenzene.

Molecular Properties

Compound Name1-ethynyl-2-(3-methoxyphenyl)-4-methylbenzene
PubChem CID169408154
Molecular FormulaC16H14O
Molecular Weight222.29 g/mol
Exact Mass222.10
IUPAC Name1-ethynyl-2-(3-methoxyphenyl)-4-methylbenzene
SMILESC#Cc1ccc(C)cc1-c1cccc(OC)c1
InChIInChI=1S/C16H14O/c1-4-13-9-8-12(2)10-16(13)14-6-5-7-15(11-14)17-3/h1,5-11H,2-3H3
InChIKeyCKJMYQPTNCOQES-UHFFFAOYSA-N
XLogP3.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxyphenyl)-1,4-dimethylbenzene
CID 66641424
1-ethynyl-4-methoxy-2-phenylbenzene
CID 101442294
1-ethynyl-4-methyl-2-(4-methylphenyl)benzene
CID 169408159
ethane;1-methoxy-3-(3-methylphenyl)benzene
CID 142945497
1-(3-methoxyphenyl)-7-methylnaphthalene
CID 59399527
2-ethynyl-5-(3-methoxyphenyl)thiophene
CID 146676306
azane;1-methoxy-3-(3-methoxyphenyl)benzene
CID 174719266
1-methoxy-3-(3-methoxyphenyl)benzene;sulfane
CID 175169762
hexadeca-2,4,6,8,10,12,14-heptayne;1-methoxy-3-(4-methylphenyl)benzene
CID 158800989
2-(2,2-dimethylpropyl)-1-(3-methoxyphenyl)-4-methylbenzene
CID 156844169
4-(3-methoxyphenyl)-6-methylpyridine-3-carbonitrile
CID 82114912
4-fluoro-2-(3-methoxyphenyl)-5-methylbenzonitrile
CID 172914645

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-2-(3-methoxyphenyl)-4-methylbenzene?
The IUPAC name of 1-ethynyl-2-(3-methoxyphenyl)-4-methylbenzene (CID 169408154) is 1-ethynyl-2-(3-methoxyphenyl)-4-methylbenzene.
What is the SMILES notation for 1-ethynyl-2-(3-methoxyphenyl)-4-methylbenzene?
The canonical SMILES for 1-ethynyl-2-(3-methoxyphenyl)-4-methylbenzene is C#Cc1ccc(C)cc1-c1cccc(OC)c1.
What is the InChIKey of 1-ethynyl-2-(3-methoxyphenyl)-4-methylbenzene?
The InChIKey is CKJMYQPTNCOQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O/c1-4-13-9-8-12(2)10-16(13)14-6-5-7-15(11-14)17-3/h1,5-11H,2-3H3.
What are the key properties of 1-ethynyl-2-(3-methoxyphenyl)-4-methylbenzene?
1-ethynyl-2-(3-methoxyphenyl)-4-methylbenzene has a molecular weight of 222.29 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-2-(3-methoxyphenyl)-4-methylbenzene is sourced from PubChem (CID 169408154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).