[5-methyl-2-[3-(4-methylphenyl)prop-2-ynoyl]phenyl] acetate

C19H16O3 — CID 154710336

IUPAC[5-methyl-2-[3-(4-methylphenyl)prop-2-ynoyl]phenyl] acetate
SMILESCC(=O)Oc1cc(C)ccc1C(=O)C#Cc1ccc(C)cc1
InChIInChI=1S/C19H16O3/c1-13-4-7-16(8-5-13)9-11-18(21)17-10-6-14(2)12-19(17)22-15(3)20/h4-8,10,12H,1-3H3
InChIKeyGZKUATXALREKCQ-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.46
Rot. Bonds2

About [5-methyl-2-[3-(4-methylphenyl)prop-2-ynoyl]phenyl] acetate

[5-methyl-2-[3-(4-methylphenyl)prop-2-ynoyl]phenyl] acetate (PubChem CID 154710336) has the molecular formula C19H16O3 and a molecular weight of 292.33 g/mol. Its IUPAC name is [5-methyl-2-[3-(4-methylphenyl)prop-2-ynoyl]phenyl] acetate.

Molecular Properties

Compound Name[5-methyl-2-[3-(4-methylphenyl)prop-2-ynoyl]phenyl] acetate
PubChem CID154710336
Molecular FormulaC19H16O3
Molecular Weight292.33 g/mol
Exact Mass292.11
IUPAC Name[5-methyl-2-[3-(4-methylphenyl)prop-2-ynoyl]phenyl] acetate
SMILESCC(=O)Oc1cc(C)ccc1C(=O)C#Cc1ccc(C)cc1
InChIInChI=1S/C19H16O3/c1-13-4-7-16(8-5-13)9-11-18(21)17-10-6-14(2)12-19(17)22-15(3)20/h4-8,10,12H,1-3H3
InChIKeyGZKUATXALREKCQ-UHFFFAOYSA-N
XLogP3.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)prop-2-yn-1-one
CID 154710582
trimethylsilyl 2-acetyloxy-4-methylbenzoate
CID 91734092
[2-(2-acetyloxy-4-methylphenyl)-2-oxoethyl] acetate
CID 175144478
[4-methyl-2-(2-phenylethynyl)phenyl] acetate
CID 10610675
[4-methyl-2-[1-(4-methylphenyl)-5-oxohex-1-yn-3-yl]phenyl] acetate
CID 122218912
1-(4-methoxy-2-methylphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one
CID 18182744
3-(4-methylphenyl)-1-(2,4,6-trimethylphenyl)prop-2-yn-1-one
CID 122375602
2-acetyloxy-4-methylbenzenesulfonic acid
CID 19387707
[2-(3-thiophen-2-ylprop-2-ynoyl)phenyl] acetate
CID 154710574
[3-acetyloxy-4-(2,4-diacetyloxybenzoyl)phenyl] acetate
CID 86176236
[2-(6-diethoxyphosphoryloxyhexanoyl)-5-methylphenyl] acetate
CID 161103622
1,2,3,4,5,6-hexakis[2-(4-methylphenyl)ethynyl]benzene;2,3,6,7,10,11-hexamethyltriphenylene;(2,3,4,5,6-pentaacetyloxycyclohexyl) acetate;(2,3,4,5,6-pentaacetyloxyphenyl) acetate
CID 160712189

Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-[3-(4-methylphenyl)prop-2-ynoyl]phenyl] acetate?
The IUPAC name of [5-methyl-2-[3-(4-methylphenyl)prop-2-ynoyl]phenyl] acetate (CID 154710336) is [5-methyl-2-[3-(4-methylphenyl)prop-2-ynoyl]phenyl] acetate.
What is the SMILES notation for [5-methyl-2-[3-(4-methylphenyl)prop-2-ynoyl]phenyl] acetate?
The canonical SMILES for [5-methyl-2-[3-(4-methylphenyl)prop-2-ynoyl]phenyl] acetate is CC(=O)Oc1cc(C)ccc1C(=O)C#Cc1ccc(C)cc1.
What is the InChIKey of [5-methyl-2-[3-(4-methylphenyl)prop-2-ynoyl]phenyl] acetate?
The InChIKey is GZKUATXALREKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O3/c1-13-4-7-16(8-5-13)9-11-18(21)17-10-6-14(2)12-19(17)22-15(3)20/h4-8,10,12H,1-3H3.
What are the key properties of [5-methyl-2-[3-(4-methylphenyl)prop-2-ynoyl]phenyl] acetate?
[5-methyl-2-[3-(4-methylphenyl)prop-2-ynoyl]phenyl] acetate has a molecular weight of 292.33 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-[3-(4-methylphenyl)prop-2-ynoyl]phenyl] acetate is sourced from PubChem (CID 154710336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).