methyl 4-[2-[2-(3-bromoprop-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate

C21H17BrO4 — CID 170457199

IUPACmethyl 4-[2-[2-(3-bromoprop-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#Cc2cc(OC)c(OC)cc2C#CCBr)cc1
InChIInChI=1S/C21H17BrO4/c1-24-19-13-17(5-4-12-22)18(14-20(19)25-2)11-8-15-6-9-16(10-7-15)21(23)26-3/h6-7,9-10,13-14H,12H2,1-3H3
InChIKeyIGRVBIQUQVOIBX-UHFFFAOYSA-N
MW413.27 g/mol
LogP3.64
Rot. Bonds3

About methyl 4-[2-[2-(3-bromoprop-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate

methyl 4-[2-[2-(3-bromoprop-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate (PubChem CID 170457199) has the molecular formula C21H17BrO4 and a molecular weight of 413.27 g/mol. Its IUPAC name is methyl 4-[2-[2-(3-bromoprop-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-(3-bromoprop-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate
PubChem CID170457199
Molecular FormulaC21H17BrO4
Molecular Weight413.27 g/mol
Exact Mass412.03
IUPAC Namemethyl 4-[2-[2-(3-bromoprop-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#Cc2cc(OC)c(OC)cc2C#CCBr)cc1
InChIInChI=1S/C21H17BrO4/c1-24-19-13-17(5-4-12-22)18(14-20(19)25-2)11-8-15-6-9-16(10-7-15)21(23)26-3/h6-7,9-10,13-14H,12H2,1-3H3
InChIKeyIGRVBIQUQVOIBX-UHFFFAOYSA-N
XLogP3.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-bromobut-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate
CID 170457256
methyl 4-[2-[2-(3-bromoprop-1-ynyl)phenyl]ethynyl]benzoate
CID 170457195
methyl 4-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 170457022
4-[2-[2-[2-(4-carboxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]benzoic acid
CID 102265510
methyl 4-[2-[2-[2-(3,5-dimethoxyphenyl)-2-oxoacetyl]-4,5-dimethoxyphenyl]ethynyl]benzoate
CID 172869711
methyl 4-[2-[7-(4-bromobut-1-ynyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethynyl]benzoate
CID 170457269
methyl 4-[2-[3-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]phenyl]ethynyl]benzoate
CID 172869673
methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299
methyl 4-[2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethynyl]-2-methoxybenzoate
CID 170459702
methyl 4-[2-[3-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]benzoate
CID 170459635
methyl 4-methoxy-3-(3-sulfanylprop-1-ynyl)benzoate
CID 169487411
tert-butyl 4-[2-[4-methoxy-5-[2-[2-[2-[2-methoxy-4,5-bis[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethynyl]phenyl]ethynyl]-4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethynyl]phenyl]ethynyl]benzoate
CID 11768457

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-(3-bromoprop-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate?
The IUPAC name of methyl 4-[2-[2-(3-bromoprop-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate (CID 170457199) is methyl 4-[2-[2-(3-bromoprop-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 4-[2-[2-(3-bromoprop-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate?
The canonical SMILES for methyl 4-[2-[2-(3-bromoprop-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate is COC(=O)c1ccc(C#Cc2cc(OC)c(OC)cc2C#CCBr)cc1.
What is the InChIKey of methyl 4-[2-[2-(3-bromoprop-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate?
The InChIKey is IGRVBIQUQVOIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrO4/c1-24-19-13-17(5-4-12-22)18(14-20(19)25-2)11-8-15-6-9-16(10-7-15)21(23)26-3/h6-7,9-10,13-14H,12H2,1-3H3.
What are the key properties of methyl 4-[2-[2-(3-bromoprop-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate?
methyl 4-[2-[2-(3-bromoprop-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate has a molecular weight of 413.27 g/mol, XLogP of 3.64, 3 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-bromoprop-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate is sourced from PubChem (CID 170457199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).