[4-[2-(2,4,5-trimethylphenyl)ethynyl]phenyl] 2-methylbutanoate

C22H24O2 — CID 22976479

IUPAC[4-[2-(2,4,5-trimethylphenyl)ethynyl]phenyl] 2-methylbutanoate
SMILESCCC(C)C(=O)Oc1ccc(C#Cc2cc(C)c(C)cc2C)cc1
InChIInChI=1S/C22H24O2/c1-6-15(2)22(23)24-21-11-8-19(9-12-21)7-10-20-14-17(4)16(3)13-18(20)5/h8-9,11-15H,6H2,1-5H3
InChIKeyWLJODZAZCVOUJR-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.96
Rot. Bonds3

About [4-[2-(2,4,5-trimethylphenyl)ethynyl]phenyl] 2-methylbutanoate

[4-[2-(2,4,5-trimethylphenyl)ethynyl]phenyl] 2-methylbutanoate (PubChem CID 22976479) has the molecular formula C22H24O2 and a molecular weight of 320.43 g/mol. Its IUPAC name is [4-[2-(2,4,5-trimethylphenyl)ethynyl]phenyl] 2-methylbutanoate.

Molecular Properties

Compound Name[4-[2-(2,4,5-trimethylphenyl)ethynyl]phenyl] 2-methylbutanoate
PubChem CID22976479
Molecular FormulaC22H24O2
Molecular Weight320.43 g/mol
Exact Mass320.18
IUPAC Name[4-[2-(2,4,5-trimethylphenyl)ethynyl]phenyl] 2-methylbutanoate
SMILESCCC(C)C(=O)Oc1ccc(C#Cc2cc(C)c(C)cc2C)cc1
InChIInChI=1S/C22H24O2/c1-6-15(2)22(23)24-21-11-8-19(9-12-21)7-10-20-14-17(4)16(3)13-18(20)5/h8-9,11-15H,6H2,1-5H3
InChIKeyWLJODZAZCVOUJR-UHFFFAOYSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(4-fluorophenyl)ethynyl]phenyl] 2-methylbutanoate
CID 22976491
(4-phenylphenyl) (2S)-2-methylbutanoate
CID 18638110
(4-hydroxyphenyl) 2-methylbutanoate
CID 14573373
phenyl 2-methylbutanoate;trimethylalumane
CID 155613755
[4-[4-(4-methoxyphenyl)phenyl]phenyl] 2-methylbutanoate
CID 22974655
[4-[4-[4-[4-(4-cyanophenyl)-3-methylphenyl]-2-methylphenyl]benzoyl]phenyl] 2-methylbutanoate
CID 90050184
4-(2-methylbutanoyloxy)benzenesulfonate
CID 58391899
3-[4-[2-(4-cyanophenyl)ethynyl]phenoxy]propyl 2-methylbutanoate
CID 22976450
(3,5-dihydroxyphenyl) 2-methylbutanoate
CID 162869792
(3,5-dihydroxyphenyl) (2R)-2-methylbutanoate
CID 162869793
[4-[2-(4-butylphenyl)ethynyl]phenyl] (2S)-2-phenylpropanoate
CID 177385008
methyl 2-ethyl-4-(2,4,5-trimethylphenyl)but-3-ynoate
CID 132532439

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,4,5-trimethylphenyl)ethynyl]phenyl] 2-methylbutanoate?
The IUPAC name of [4-[2-(2,4,5-trimethylphenyl)ethynyl]phenyl] 2-methylbutanoate (CID 22976479) is [4-[2-(2,4,5-trimethylphenyl)ethynyl]phenyl] 2-methylbutanoate.
What is the SMILES notation for [4-[2-(2,4,5-trimethylphenyl)ethynyl]phenyl] 2-methylbutanoate?
The canonical SMILES for [4-[2-(2,4,5-trimethylphenyl)ethynyl]phenyl] 2-methylbutanoate is CCC(C)C(=O)Oc1ccc(C#Cc2cc(C)c(C)cc2C)cc1.
What is the InChIKey of [4-[2-(2,4,5-trimethylphenyl)ethynyl]phenyl] 2-methylbutanoate?
The InChIKey is WLJODZAZCVOUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O2/c1-6-15(2)22(23)24-21-11-8-19(9-12-21)7-10-20-14-17(4)16(3)13-18(20)5/h8-9,11-15H,6H2,1-5H3.
What are the key properties of [4-[2-(2,4,5-trimethylphenyl)ethynyl]phenyl] 2-methylbutanoate?
[4-[2-(2,4,5-trimethylphenyl)ethynyl]phenyl] 2-methylbutanoate has a molecular weight of 320.43 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,4,5-trimethylphenyl)ethynyl]phenyl] 2-methylbutanoate is sourced from PubChem (CID 22976479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).