1-ethynyl-4-[2-(4-methoxyphenyl)ethynyl]-2-methylbenzene

C18H14O — CID 141349431

IUPAC1-ethynyl-4-[2-(4-methoxyphenyl)ethynyl]-2-methylbenzene
SMILESC#Cc1ccc(C#Cc2ccc(OC)cc2)cc1C
InChIInChI=1S/C18H14O/c1-4-17-10-7-16(13-14(17)2)6-5-15-8-11-18(19-3)12-9-15/h1,7-13H,2-3H3
InChIKeyVBYDWPWAKQCQBP-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.38
Rot. Bonds1

About 1-ethynyl-4-[2-(4-methoxyphenyl)ethynyl]-2-methylbenzene

1-ethynyl-4-[2-(4-methoxyphenyl)ethynyl]-2-methylbenzene (PubChem CID 141349431) has the molecular formula C18H14O and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-ethynyl-4-[2-(4-methoxyphenyl)ethynyl]-2-methylbenzene.

Molecular Properties

Compound Name1-ethynyl-4-[2-(4-methoxyphenyl)ethynyl]-2-methylbenzene
PubChem CID141349431
Molecular FormulaC18H14O
Molecular Weight246.31 g/mol
Exact Mass246.10
IUPAC Name1-ethynyl-4-[2-(4-methoxyphenyl)ethynyl]-2-methylbenzene
SMILESC#Cc1ccc(C#Cc2ccc(OC)cc2)cc1C
InChIInChI=1S/C18H14O/c1-4-17-10-7-16(13-14(17)2)6-5-15-8-11-18(19-3)12-9-15/h1,7-13H,2-3H3
InChIKeyVBYDWPWAKQCQBP-UHFFFAOYSA-N
XLogP3.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-4-[2-(4-methoxyphenyl)ethynyl]-2-methylbenzene?
The IUPAC name of 1-ethynyl-4-[2-(4-methoxyphenyl)ethynyl]-2-methylbenzene (CID 141349431) is 1-ethynyl-4-[2-(4-methoxyphenyl)ethynyl]-2-methylbenzene.
What is the SMILES notation for 1-ethynyl-4-[2-(4-methoxyphenyl)ethynyl]-2-methylbenzene?
The canonical SMILES for 1-ethynyl-4-[2-(4-methoxyphenyl)ethynyl]-2-methylbenzene is C#Cc1ccc(C#Cc2ccc(OC)cc2)cc1C.
What is the InChIKey of 1-ethynyl-4-[2-(4-methoxyphenyl)ethynyl]-2-methylbenzene?
The InChIKey is VBYDWPWAKQCQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O/c1-4-17-10-7-16(13-14(17)2)6-5-15-8-11-18(19-3)12-9-15/h1,7-13H,2-3H3.
What are the key properties of 1-ethynyl-4-[2-(4-methoxyphenyl)ethynyl]-2-methylbenzene?
1-ethynyl-4-[2-(4-methoxyphenyl)ethynyl]-2-methylbenzene has a molecular weight of 246.31 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-4-[2-(4-methoxyphenyl)ethynyl]-2-methylbenzene is sourced from PubChem (CID 141349431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).