methyl 4-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-2-methoxybenzoate

C21H17BrO3 — CID 170457247

IUPACmethyl 4-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(C#Cc2cccc(C#CCCBr)c2)cc1OC
InChIInChI=1S/C21H17BrO3/c1-24-20-15-18(11-12-19(20)21(23)25-2)10-9-17-8-5-7-16(14-17)6-3-4-13-22/h5,7-8,11-12,14-15H,4,13H2,1-2H3
InChIKeyCWSQSISLPGJHCY-UHFFFAOYSA-N
MW397.27 g/mol
LogP4.02
Rot. Bonds3

About methyl 4-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-2-methoxybenzoate

methyl 4-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-2-methoxybenzoate (PubChem CID 170457247) has the molecular formula C21H17BrO3 and a molecular weight of 397.27 g/mol. Its IUPAC name is methyl 4-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-2-methoxybenzoate
PubChem CID170457247
Molecular FormulaC21H17BrO3
Molecular Weight397.27 g/mol
Exact Mass396.04
IUPAC Namemethyl 4-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(C#Cc2cccc(C#CCCBr)c2)cc1OC
InChIInChI=1S/C21H17BrO3/c1-24-20-15-18(11-12-19(20)21(23)25-2)10-9-17-8-5-7-16(14-17)6-3-4-13-22/h5,7-8,11-12,14-15H,4,13H2,1-2H3
InChIKeyCWSQSISLPGJHCY-UHFFFAOYSA-N
XLogP4.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-but-1-ynyl-2-methoxybenzoate
CID 156878524
methyl 4-[2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethynyl]-2-methoxybenzoate
CID 170459702
5-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene
CID 170457244
methyl 4-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-2-methoxybenzoate
CID 170459546
methyl 4-[2-[2-(4-bromobut-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate
CID 170457256
methyl 4-[2-(4-cyanophenyl)ethynyl]-2-methoxybenzoate
CID 171396466
methyl 4-[2-(4-ethynylphenyl)ethynyl]-2-methoxybenzoate
CID 171396461
1-(4-bromobut-1-ynyl)-3-methoxybenzene
CID 170465696
1-(4-bromobut-1-ynyl)-3-(2-phenylethynyl)benzene
CID 170457243
methyl 4-[2-[5-[2-(3,4-dimethoxyphenyl)ethynyl]-2,4-dimethoxyphenyl]ethynyl]-2-methoxybenzoate
CID 171933786
methyl 2-amino-5-[4-(methylamino)but-1-ynyl]benzoate
CID 170464952
4-(4-bromobut-1-ynyl)-2-methoxybenzaldehyde
CID 170466359

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-2-methoxybenzoate?
The IUPAC name of methyl 4-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-2-methoxybenzoate (CID 170457247) is methyl 4-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 4-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-2-methoxybenzoate?
The canonical SMILES for methyl 4-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-2-methoxybenzoate is COC(=O)c1ccc(C#Cc2cccc(C#CCCBr)c2)cc1OC.
What is the InChIKey of methyl 4-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-2-methoxybenzoate?
The InChIKey is CWSQSISLPGJHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrO3/c1-24-20-15-18(11-12-19(20)21(23)25-2)10-9-17-8-5-7-16(14-17)6-3-4-13-22/h5,7-8,11-12,14-15H,4,13H2,1-2H3.
What are the key properties of methyl 4-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-2-methoxybenzoate?
methyl 4-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-2-methoxybenzoate has a molecular weight of 397.27 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-2-methoxybenzoate is sourced from PubChem (CID 170457247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).