methyl 4-[2-[2-(3-acetyloxy-3-methylbut-1-ynyl)phenyl]ethynyl]benzoate

C23H20O4 — CID 141398658

IUPACmethyl 4-[2-[2-(3-acetyloxy-3-methylbut-1-ynyl)phenyl]ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#Cc2ccccc2C#CC(C)(C)OC(C)=O)cc1
InChIInChI=1S/C23H20O4/c1-17(24)27-23(2,3)16-15-20-8-6-5-7-19(20)12-9-18-10-13-21(14-11-18)22(25)26-4/h5-8,10-11,13-14H,1-4H3
InChIKeyRRJCLIAFJFOTNV-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.57
Rot. Bonds2

About methyl 4-[2-[2-(3-acetyloxy-3-methylbut-1-ynyl)phenyl]ethynyl]benzoate

methyl 4-[2-[2-(3-acetyloxy-3-methylbut-1-ynyl)phenyl]ethynyl]benzoate (PubChem CID 141398658) has the molecular formula C23H20O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is methyl 4-[2-[2-(3-acetyloxy-3-methylbut-1-ynyl)phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-(3-acetyloxy-3-methylbut-1-ynyl)phenyl]ethynyl]benzoate
PubChem CID141398658
Molecular FormulaC23H20O4
Molecular Weight360.41 g/mol
Exact Mass360.14
IUPAC Namemethyl 4-[2-[2-(3-acetyloxy-3-methylbut-1-ynyl)phenyl]ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#Cc2ccccc2C#CC(C)(C)OC(C)=O)cc1
InChIInChI=1S/C23H20O4/c1-17(24)27-23(2,3)16-15-20-8-6-5-7-19(20)12-9-18-10-13-21(14-11-18)22(25)26-4/h5-8,10-11,13-14H,1-4H3
InChIKeyRRJCLIAFJFOTNV-UHFFFAOYSA-N
XLogP3.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
[2-methyl-4-[4-(2-phenylethynyl)phenyl]but-3-yn-2-yl] 4-bromobenzoate
CID 122392266
[4-(2-formylphenyl)-2-methylbut-3-yn-2-yl] acetate
CID 102032203
methyl 4-[2-(2-formamidophenyl)ethynyl]benzoate
CID 44521601
methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299
methyl 3-methyl-4-(2-phenylethynyl)benzoate
CID 122226326
methyl 4-[2-(2-acetyl-3-ethylphenyl)ethynyl]benzoate
CID 144819148
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
methyl 3-(2-phenylethynyl)-4-(trifluoromethyl)benzoate
CID 70838890
4-[2-(2-acetylphenyl)ethynyl]benzoic acid
CID 70289868
methyl 4-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]benzoate
CID 150173171

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-(3-acetyloxy-3-methylbut-1-ynyl)phenyl]ethynyl]benzoate?
The IUPAC name of methyl 4-[2-[2-(3-acetyloxy-3-methylbut-1-ynyl)phenyl]ethynyl]benzoate (CID 141398658) is methyl 4-[2-[2-(3-acetyloxy-3-methylbut-1-ynyl)phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 4-[2-[2-(3-acetyloxy-3-methylbut-1-ynyl)phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 4-[2-[2-(3-acetyloxy-3-methylbut-1-ynyl)phenyl]ethynyl]benzoate is COC(=O)c1ccc(C#Cc2ccccc2C#CC(C)(C)OC(C)=O)cc1.
What is the InChIKey of methyl 4-[2-[2-(3-acetyloxy-3-methylbut-1-ynyl)phenyl]ethynyl]benzoate?
The InChIKey is RRJCLIAFJFOTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O4/c1-17(24)27-23(2,3)16-15-20-8-6-5-7-19(20)12-9-18-10-13-21(14-11-18)22(25)26-4/h5-8,10-11,13-14H,1-4H3.
What are the key properties of methyl 4-[2-[2-(3-acetyloxy-3-methylbut-1-ynyl)phenyl]ethynyl]benzoate?
methyl 4-[2-[2-(3-acetyloxy-3-methylbut-1-ynyl)phenyl]ethynyl]benzoate has a molecular weight of 360.41 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-(3-acetyloxy-3-methylbut-1-ynyl)phenyl]ethynyl]benzoate is sourced from PubChem (CID 141398658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).