methyl 4-[2-[7-(4-bromobut-1-ynyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethynyl]benzoate

C22H17BrO4 — CID 170457269

IUPACmethyl 4-[2-[7-(4-bromobut-1-ynyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#Cc2cc3c(cc2C#CCCBr)OCCO3)cc1
InChIInChI=1S/C22H17BrO4/c1-25-22(24)17-8-5-16(6-9-17)7-10-19-15-21-20(26-12-13-27-21)14-18(19)4-2-3-11-23/h5-6,8-9,14-15H,3,11-13H2,1H3
InChIKeyIWXSOQOEUUZBMT-UHFFFAOYSA-N
MW425.28 g/mol
LogP3.78
Rot. Bonds2

About methyl 4-[2-[7-(4-bromobut-1-ynyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethynyl]benzoate

methyl 4-[2-[7-(4-bromobut-1-ynyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethynyl]benzoate (PubChem CID 170457269) has the molecular formula C22H17BrO4 and a molecular weight of 425.28 g/mol. Its IUPAC name is methyl 4-[2-[7-(4-bromobut-1-ynyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[7-(4-bromobut-1-ynyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethynyl]benzoate
PubChem CID170457269
Molecular FormulaC22H17BrO4
Molecular Weight425.28 g/mol
Exact Mass424.03
IUPAC Namemethyl 4-[2-[7-(4-bromobut-1-ynyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#Cc2cc3c(cc2C#CCCBr)OCCO3)cc1
InChIInChI=1S/C22H17BrO4/c1-25-22(24)17-8-5-16(6-9-17)7-10-19-15-21-20(26-12-13-27-21)14-18(19)4-2-3-11-23/h5-6,8-9,14-15H,3,11-13H2,1H3
InChIKeyIWXSOQOEUUZBMT-UHFFFAOYSA-N
XLogP3.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.28
LogP ≤ 53.78
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'}

Analyze methyl 4-[2-[7-(4-bromobut-1-ynyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethynyl]benzoate with MolForge

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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)-4,5-dimethoxyphenyl]ethynyl]benzoate
CID 170457199
methyl 4-[2-[2-(3-bromoprop-1-ynyl)phenyl]ethynyl]benzoate
CID 170457195
methyl 4-(4-bromobut-1-ynyl)-3-fluorobenzoate
CID 170466613
methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299
methyl 4-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 170457022
5-(3-bromoprop-1-ynyl)-6-[2-(4-methoxyphenyl)ethynyl]-1,3-benzodioxole
CID 170457210
6-[2-(3,4-dimethoxyphenyl)ethynyl]-7-[2-(4-methoxyphenyl)ethynyl]-2,3-dihydro-1,4-benzodioxine
CID 170457038
methyl 4-[2-[3-[2-(1,3-benzodioxol-5-yl)ethynyl]phenyl]ethynyl]benzoate
CID 170459639
methyl 2-methoxy-4-[2-[6-[2-(3-methoxy-4-methoxycarbonylphenyl)ethynyl]-1,3-benzodioxol-5-yl]ethynyl]benzoate
CID 170459720
methyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-3-(hydroxymethyl)benzoate
CID 137404719
1-[4-(4-bromobut-1-ynyl)phenyl]ethanone
CID 170465992

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[7-(4-bromobut-1-ynyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethynyl]benzoate?
The IUPAC name of methyl 4-[2-[7-(4-bromobut-1-ynyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethynyl]benzoate (CID 170457269) is methyl 4-[2-[7-(4-bromobut-1-ynyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethynyl]benzoate.
What is the SMILES notation for methyl 4-[2-[7-(4-bromobut-1-ynyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethynyl]benzoate?
The canonical SMILES for methyl 4-[2-[7-(4-bromobut-1-ynyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethynyl]benzoate is COC(=O)c1ccc(C#Cc2cc3c(cc2C#CCCBr)OCCO3)cc1.
What is the InChIKey of methyl 4-[2-[7-(4-bromobut-1-ynyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethynyl]benzoate?
The InChIKey is IWXSOQOEUUZBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrO4/c1-25-22(24)17-8-5-16(6-9-17)7-10-19-15-21-20(26-12-13-27-21)14-18(19)4-2-3-11-23/h5-6,8-9,14-15H,3,11-13H2,1H3.
What are the key properties of methyl 4-[2-[7-(4-bromobut-1-ynyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethynyl]benzoate?
methyl 4-[2-[7-(4-bromobut-1-ynyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethynyl]benzoate has a molecular weight of 425.28 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[7-(4-bromobut-1-ynyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethynyl]benzoate is sourced from PubChem (CID 170457269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).