methyl 4-[2-(2-acetyl-3-ethylphenyl)ethynyl]benzoate

C20H18O3 — CID 144819148

IUPACmethyl 4-[2-(2-acetyl-3-ethylphenyl)ethynyl]benzoate
SMILESCCc1cccc(C#Cc2ccc(C(=O)OC)cc2)c1C(C)=O
InChIInChI=1S/C20H18O3/c1-4-16-6-5-7-17(19(16)14(2)21)11-8-15-9-12-18(13-10-15)20(22)23-3/h5-7,9-10,12-13H,4H2,1-3H3
InChIKeyKZCKKXNNFXTRHS-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.64
Rot. Bonds3

About methyl 4-[2-(2-acetyl-3-ethylphenyl)ethynyl]benzoate

methyl 4-[2-(2-acetyl-3-ethylphenyl)ethynyl]benzoate (PubChem CID 144819148) has the molecular formula C20H18O3 and a molecular weight of 306.36 g/mol. Its IUPAC name is methyl 4-[2-(2-acetyl-3-ethylphenyl)ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(2-acetyl-3-ethylphenyl)ethynyl]benzoate
PubChem CID144819148
Molecular FormulaC20H18O3
Molecular Weight306.36 g/mol
Exact Mass306.13
IUPAC Namemethyl 4-[2-(2-acetyl-3-ethylphenyl)ethynyl]benzoate
SMILESCCc1cccc(C#Cc2ccc(C(=O)OC)cc2)c1C(C)=O
InChIInChI=1S/C20H18O3/c1-4-16-6-5-7-17(19(16)14(2)21)11-8-15-9-12-18(13-10-15)20(22)23-3/h5-7,9-10,12-13H,4H2,1-3H3
InChIKeyKZCKKXNNFXTRHS-UHFFFAOYSA-N
XLogP3.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[2-(3-bromoprop-1-ynyl)phenyl]ethynyl]benzoate
CID 170457195
methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299
methyl 4-[2-(2-formamidophenyl)ethynyl]benzoate
CID 44521601
methyl 4-[2-[2-(3-acetyloxy-3-methylbut-1-ynyl)phenyl]ethynyl]benzoate
CID 141398658
1-(2,6-diethylphenyl)ethanone
CID 14939611
methyl 4-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 170457022
methyl 4-[2-[2-(3-bromoprop-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate
CID 170457199
methyl 4-(2-bromoethynyl)benzoate;propan-2-one
CID 153322482
chloroform;methyl 4-[2-[2,3-difluoro-4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 139125287
ethyl 4-[2-(2-hydroxyphenyl)ethynyl]benzoate
CID 22104575
4-[2-(2-acetylphenyl)ethynyl]benzoic acid
CID 70289868
methyl 4-[2-[2-(4-bromobut-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate
CID 170457256

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2-acetyl-3-ethylphenyl)ethynyl]benzoate?
The IUPAC name of methyl 4-[2-(2-acetyl-3-ethylphenyl)ethynyl]benzoate (CID 144819148) is methyl 4-[2-(2-acetyl-3-ethylphenyl)ethynyl]benzoate.
What is the SMILES notation for methyl 4-[2-(2-acetyl-3-ethylphenyl)ethynyl]benzoate?
The canonical SMILES for methyl 4-[2-(2-acetyl-3-ethylphenyl)ethynyl]benzoate is CCc1cccc(C#Cc2ccc(C(=O)OC)cc2)c1C(C)=O.
What is the InChIKey of methyl 4-[2-(2-acetyl-3-ethylphenyl)ethynyl]benzoate?
The InChIKey is KZCKKXNNFXTRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O3/c1-4-16-6-5-7-17(19(16)14(2)21)11-8-15-9-12-18(13-10-15)20(22)23-3/h5-7,9-10,12-13H,4H2,1-3H3.
What are the key properties of methyl 4-[2-(2-acetyl-3-ethylphenyl)ethynyl]benzoate?
methyl 4-[2-(2-acetyl-3-ethylphenyl)ethynyl]benzoate has a molecular weight of 306.36 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2-acetyl-3-ethylphenyl)ethynyl]benzoate is sourced from PubChem (CID 144819148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).