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

C19H13BrO2 — CID 170457195

IUPACmethyl 4-[2-[2-(3-bromoprop-1-ynyl)phenyl]ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#Cc2ccccc2C#CCBr)cc1
InChIInChI=1S/C19H13BrO2/c1-22-19(21)18-12-9-15(10-13-18)8-11-17-6-3-2-5-16(17)7-4-14-20/h2-3,5-6,9-10,12-13H,14H2,1H3
InChIKeyHBALSIJRBQIYAR-UHFFFAOYSA-N
MW353.22 g/mol
LogP3.62
Rot. Bonds1

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

methyl 4-[2-[2-(3-bromoprop-1-ynyl)phenyl]ethynyl]benzoate (PubChem CID 170457195) has the molecular formula C19H13BrO2 and a molecular weight of 353.22 g/mol. Its IUPAC name is methyl 4-[2-[2-(3-bromoprop-1-ynyl)phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-(3-bromoprop-1-ynyl)phenyl]ethynyl]benzoate
PubChem CID170457195
Molecular FormulaC19H13BrO2
Molecular Weight353.22 g/mol
Exact Mass352.01
IUPAC Namemethyl 4-[2-[2-(3-bromoprop-1-ynyl)phenyl]ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#Cc2ccccc2C#CCBr)cc1
InChIInChI=1S/C19H13BrO2/c1-22-19(21)18-12-9-15(10-13-18)8-11-17-6-3-2-5-16(17)7-4-14-20/h2-3,5-6,9-10,12-13H,14H2,1H3
InChIKeyHBALSIJRBQIYAR-UHFFFAOYSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[2-(3-bromoprop-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate
CID 170457199
methyl 4-[2-[2-(4-bromobut-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate
CID 170457256
methyl 4-[2-(2-formamidophenyl)ethynyl]benzoate
CID 44521601
methyl 4-[2-[2-(3-acetyloxy-3-methylbut-1-ynyl)phenyl]ethynyl]benzoate
CID 141398658
methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299
methyl 4-[2-(2-acetyl-3-ethylphenyl)ethynyl]benzoate
CID 144819148
methyl 4-[2-[7-(4-bromobut-1-ynyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethynyl]benzoate
CID 170457269
methyl 3-methyl-4-(2-phenylethynyl)benzoate
CID 122226326
methyl 4-(4-phenylmethoxybut-1-ynyl)benzoate
CID 71503765
methyl 4-(2-bromoethynyl)benzoate;propan-2-one
CID 153322482
ethane;methoxymethane;methyl benzoate
CID 90999424
chloroform;methyl 4-[2-[2,3-difluoro-4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 139125287

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-(3-bromoprop-1-ynyl)phenyl]ethynyl]benzoate?
The IUPAC name of methyl 4-[2-[2-(3-bromoprop-1-ynyl)phenyl]ethynyl]benzoate (CID 170457195) is methyl 4-[2-[2-(3-bromoprop-1-ynyl)phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 4-[2-[2-(3-bromoprop-1-ynyl)phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 4-[2-[2-(3-bromoprop-1-ynyl)phenyl]ethynyl]benzoate is COC(=O)c1ccc(C#Cc2ccccc2C#CCBr)cc1.
What is the InChIKey of methyl 4-[2-[2-(3-bromoprop-1-ynyl)phenyl]ethynyl]benzoate?
The InChIKey is HBALSIJRBQIYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrO2/c1-22-19(21)18-12-9-15(10-13-18)8-11-17-6-3-2-5-16(17)7-4-14-20/h2-3,5-6,9-10,12-13H,14H2,1H3.
What are the key properties of methyl 4-[2-[2-(3-bromoprop-1-ynyl)phenyl]ethynyl]benzoate?
methyl 4-[2-[2-(3-bromoprop-1-ynyl)phenyl]ethynyl]benzoate has a molecular weight of 353.22 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-(3-bromoprop-1-ynyl)phenyl]ethynyl]benzoate is sourced from PubChem (CID 170457195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).