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

C22H19BrO4 — CID 170457256

IUPACmethyl 4-[2-[2-(4-bromobut-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#Cc2cc(OC)c(OC)cc2C#CCCBr)cc1
InChIInChI=1S/C22H19BrO4/c1-25-20-14-18(6-4-5-13-23)19(15-21(20)26-2)12-9-16-7-10-17(11-8-16)22(24)27-3/h7-8,10-11,14-15H,5,13H2,1-3H3
InChIKeyYCGGKHZLUADAAX-UHFFFAOYSA-N
MW427.29 g/mol
LogP4.03
Rot. Bonds4

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

methyl 4-[2-[2-(4-bromobut-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate (PubChem CID 170457256) has the molecular formula C22H19BrO4 and a molecular weight of 427.29 g/mol. Its IUPAC name is methyl 4-[2-[2-(4-bromobut-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-(4-bromobut-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate
PubChem CID170457256
Molecular FormulaC22H19BrO4
Molecular Weight427.29 g/mol
Exact Mass426.05
IUPAC Namemethyl 4-[2-[2-(4-bromobut-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#Cc2cc(OC)c(OC)cc2C#CCCBr)cc1
InChIInChI=1S/C22H19BrO4/c1-25-20-14-18(6-4-5-13-23)19(15-21(20)26-2)12-9-16-7-10-17(11-8-16)22(24)27-3/h7-8,10-11,14-15H,5,13H2,1-3H3
InChIKeyYCGGKHZLUADAAX-UHFFFAOYSA-N
XLogP4.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.29
LogP ≤ 54.03
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-(3-bromoprop-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate
CID 170457199
methyl 4-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 170457022
methyl 4-[2-[7-(4-bromobut-1-ynyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethynyl]benzoate
CID 170457269
1,2-bis(4-bromobut-1-ynyl)-4,5-dimethoxybenzene
CID 170457270
methyl 4-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-2-methoxybenzoate
CID 170457247
methyl 4-[2-[2-[2-(3,5-dimethoxyphenyl)-2-oxoacetyl]-4,5-dimethoxyphenyl]ethynyl]benzoate
CID 172869711
methyl 4-[2-[2-(3-bromoprop-1-ynyl)phenyl]ethynyl]benzoate
CID 170457195
4-[2-[2-[2-(4-carboxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]benzoic acid
CID 102265510
methyl 4-(4-bromobut-1-ynyl)-3-fluorobenzoate
CID 170466613
1-[3-(4-bromobut-1-ynyl)-4-methoxyphenyl]ethanone
CID 170466623
methyl 4-[2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethynyl]-2-methoxybenzoate
CID 170459702
methyl 4-[2-[3-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]phenyl]ethynyl]benzoate
CID 172869673

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-(4-bromobut-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate?
The IUPAC name of methyl 4-[2-[2-(4-bromobut-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate (CID 170457256) is methyl 4-[2-[2-(4-bromobut-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 4-[2-[2-(4-bromobut-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate?
The canonical SMILES for methyl 4-[2-[2-(4-bromobut-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate is COC(=O)c1ccc(C#Cc2cc(OC)c(OC)cc2C#CCCBr)cc1.
What is the InChIKey of methyl 4-[2-[2-(4-bromobut-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate?
The InChIKey is YCGGKHZLUADAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrO4/c1-25-20-14-18(6-4-5-13-23)19(15-21(20)26-2)12-9-16-7-10-17(11-8-16)22(24)27-3/h7-8,10-11,14-15H,5,13H2,1-3H3.
What are the key properties of methyl 4-[2-[2-(4-bromobut-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate?
methyl 4-[2-[2-(4-bromobut-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate has a molecular weight of 427.29 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-(4-bromobut-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate is sourced from PubChem (CID 170457256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).