3-ethyl-4-[2-(4-methylphenyl)ethynyl]phenol

C17H16O — CID 145059476

IUPAC3-ethyl-4-[2-(4-methylphenyl)ethynyl]phenol
SMILESCCc1cc(O)ccc1C#Cc1ccc(C)cc1
InChIInChI=1S/C17H16O/c1-3-15-12-17(18)11-10-16(15)9-8-14-6-4-13(2)5-7-14/h4-7,10-12,18H,3H2,1-2H3
InChIKeyWWOBBSVFTJWYED-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.66
Rot. Bonds1

About 3-ethyl-4-[2-(4-methylphenyl)ethynyl]phenol

3-ethyl-4-[2-(4-methylphenyl)ethynyl]phenol (PubChem CID 145059476) has the molecular formula C17H16O and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-ethyl-4-[2-(4-methylphenyl)ethynyl]phenol.

Molecular Properties

Compound Name3-ethyl-4-[2-(4-methylphenyl)ethynyl]phenol
PubChem CID145059476
Molecular FormulaC17H16O
Molecular Weight236.31 g/mol
Exact Mass236.12
IUPAC Name3-ethyl-4-[2-(4-methylphenyl)ethynyl]phenol
SMILESCCc1cc(O)ccc1C#Cc1ccc(C)cc1
InChIInChI=1S/C17H16O/c1-3-15-12-17(18)11-10-16(15)9-8-14-6-4-13(2)5-7-14/h4-7,10-12,18H,3H2,1-2H3
InChIKeyWWOBBSVFTJWYED-UHFFFAOYSA-N
XLogP3.66
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)phenyl]ethynyl]-3-ethylphenol
CID 165392345
1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(4-methylphenyl)ethenyl]-2-ethylbenzene
CID 161041232
2,4-dimethyl-1-[2-(4-methylphenyl)ethynyl]benzene;1-[2-(4-ethylphenyl)ethynyl]-2,4-dimethylbenzene
CID 158296087
[5-[4-[3-ethyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-2-methylphenyl]-2,3-dimethylphenyl]phosphane
CID 170248391
2-(2,2-difluoropropyl)-1,4-bis[2-(4-methylphenyl)ethynyl]benzene
CID 21359852
4-ethyl-2-fluoro-1-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112344
2-[2-(4-methylphenyl)ethynyl]phenol
CID 20579578
1,3-dimethyl-5-[2-(4-methylphenyl)ethynyl]benzene
CID 15317762
4-[2-(4-butylphenyl)ethynyl]-2-ethyl-1-[2-(4-propylphenyl)ethynyl]benzene
CID 101009972
1-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene
CID 22112182
1-methyl-4-[2-[2-[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 25058797
2-[4-[2-(4-bromo-2-ethylphenyl)ethynyl]phenoxy]ethanol
CID 18751421

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[2-(4-methylphenyl)ethynyl]phenol?
The IUPAC name of 3-ethyl-4-[2-(4-methylphenyl)ethynyl]phenol (CID 145059476) is 3-ethyl-4-[2-(4-methylphenyl)ethynyl]phenol.
What is the SMILES notation for 3-ethyl-4-[2-(4-methylphenyl)ethynyl]phenol?
The canonical SMILES for 3-ethyl-4-[2-(4-methylphenyl)ethynyl]phenol is CCc1cc(O)ccc1C#Cc1ccc(C)cc1.
What is the InChIKey of 3-ethyl-4-[2-(4-methylphenyl)ethynyl]phenol?
The InChIKey is WWOBBSVFTJWYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O/c1-3-15-12-17(18)11-10-16(15)9-8-14-6-4-13(2)5-7-14/h4-7,10-12,18H,3H2,1-2H3.
What are the key properties of 3-ethyl-4-[2-(4-methylphenyl)ethynyl]phenol?
3-ethyl-4-[2-(4-methylphenyl)ethynyl]phenol has a molecular weight of 236.31 g/mol, XLogP of 3.66, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[2-(4-methylphenyl)ethynyl]phenol is sourced from PubChem (CID 145059476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).