[4-methyl-2-(2-phenylethynyl)phenyl] acetate

C17H14O2 — CID 10610675

IUPAC[4-methyl-2-(2-phenylethynyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C)cc1C#Cc1ccccc1
InChIInChI=1S/C17H14O2/c1-13-8-11-17(19-14(2)18)16(12-13)10-9-15-6-4-3-5-7-15/h3-8,11-12H,1-2H3
InChIKeyNSTOCYVAPADHAX-UHFFFAOYSA-N
MW250.30 g/mol
LogP3.32
Rot. Bonds1

About [4-methyl-2-(2-phenylethynyl)phenyl] acetate

[4-methyl-2-(2-phenylethynyl)phenyl] acetate (PubChem CID 10610675) has the molecular formula C17H14O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is [4-methyl-2-(2-phenylethynyl)phenyl] acetate.

Molecular Properties

Compound Name[4-methyl-2-(2-phenylethynyl)phenyl] acetate
PubChem CID10610675
Molecular FormulaC17H14O2
Molecular Weight250.30 g/mol
Exact Mass250.10
IUPAC Name[4-methyl-2-(2-phenylethynyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C)cc1C#Cc1ccccc1
InChIInChI=1S/C17H14O2/c1-13-8-11-17(19-14(2)18)16(12-13)10-9-15-6-4-3-5-7-15/h3-8,11-12H,1-2H3
InChIKeyNSTOCYVAPADHAX-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.32
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-cyano-2-(2-phenylethynyl)phenyl] acetate
CID 68680936
[2-[2-(1-hydroxycyclohexyl)ethynyl]-4-methylphenyl] acetate
CID 10826068
[3-acetyloxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate
CID 129303354
phenyl 2-acetyloxy-5-methylbenzoate
CID 139745245
[5-methyl-2-[3-(4-methylphenyl)prop-2-ynoyl]phenyl] acetate
CID 154710336
1,5-bis(4-methylphenoxy)-2,4-bis(2-phenylethynyl)benzene
CID 71734446
(7-methylnaphthalen-1-yl) acetate
CID 14143437
[3-methoxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate
CID 129303356
[4-methyl-2-[1-(4-methylphenyl)-5-oxohex-1-yn-3-yl]phenyl] acetate
CID 122218912
[2-(2-phenylethynyl)phenyl] N-propan-2-ylcarbamate
CID 11507410
(2,4-dicyanophenyl) acetate
CID 86110508
(4-benzoyl-2-hex-1-ynylphenyl) acetate
CID 10687166

Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-(2-phenylethynyl)phenyl] acetate?
The IUPAC name of [4-methyl-2-(2-phenylethynyl)phenyl] acetate (CID 10610675) is [4-methyl-2-(2-phenylethynyl)phenyl] acetate.
What is the SMILES notation for [4-methyl-2-(2-phenylethynyl)phenyl] acetate?
The canonical SMILES for [4-methyl-2-(2-phenylethynyl)phenyl] acetate is CC(=O)Oc1ccc(C)cc1C#Cc1ccccc1.
What is the InChIKey of [4-methyl-2-(2-phenylethynyl)phenyl] acetate?
The InChIKey is NSTOCYVAPADHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O2/c1-13-8-11-17(19-14(2)18)16(12-13)10-9-15-6-4-3-5-7-15/h3-8,11-12H,1-2H3.
What are the key properties of [4-methyl-2-(2-phenylethynyl)phenyl] acetate?
[4-methyl-2-(2-phenylethynyl)phenyl] acetate has a molecular weight of 250.30 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-(2-phenylethynyl)phenyl] acetate is sourced from PubChem (CID 10610675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).