5-(3-bromoprop-1-ynyl)-6-[2-(4-methoxyphenyl)ethynyl]-1,3-benzodioxole

C19H13BrO3 — CID 170457210

IUPAC5-(3-bromoprop-1-ynyl)-6-[2-(4-methoxyphenyl)ethynyl]-1,3-benzodioxole
SMILESCOc1ccc(C#Cc2cc3c(cc2C#CCBr)OCO3)cc1
InChIInChI=1S/C19H13BrO3/c1-21-17-8-5-14(6-9-17)4-7-16-12-19-18(22-13-23-19)11-15(16)3-2-10-20/h5-6,8-9,11-12H,10,13H2,1H3
InChIKeyGSUZXTMROGVHFZ-UHFFFAOYSA-N
MW369.21 g/mol
LogP3.57
Rot. Bonds1

About 5-(3-bromoprop-1-ynyl)-6-[2-(4-methoxyphenyl)ethynyl]-1,3-benzodioxole

5-(3-bromoprop-1-ynyl)-6-[2-(4-methoxyphenyl)ethynyl]-1,3-benzodioxole (PubChem CID 170457210) has the molecular formula C19H13BrO3 and a molecular weight of 369.21 g/mol. Its IUPAC name is 5-(3-bromoprop-1-ynyl)-6-[2-(4-methoxyphenyl)ethynyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-(3-bromoprop-1-ynyl)-6-[2-(4-methoxyphenyl)ethynyl]-1,3-benzodioxole
PubChem CID170457210
Molecular FormulaC19H13BrO3
Molecular Weight369.21 g/mol
Exact Mass368.00
IUPAC Name5-(3-bromoprop-1-ynyl)-6-[2-(4-methoxyphenyl)ethynyl]-1,3-benzodioxole
SMILESCOc1ccc(C#Cc2cc3c(cc2C#CCBr)OCO3)cc1
InChIInChI=1S/C19H13BrO3/c1-21-17-8-5-14(6-9-17)4-7-16-12-19-18(22-13-23-19)11-15(16)3-2-10-20/h5-6,8-9,11-12H,10,13H2,1H3
InChIKeyGSUZXTMROGVHFZ-UHFFFAOYSA-N
XLogP3.57
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.21
LogP ≤ 53.57
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

5-[2-(3,5-dimethoxyphenyl)ethynyl]-6-[2-(4-methoxyphenyl)ethynyl]-1,3-benzodioxole
CID 170457065
5-(4-bromobut-1-ynyl)-6-(3-bromoprop-1-ynyl)-1,3-benzodioxole
CID 170457212
6-[2-(3,4-dimethoxyphenyl)ethynyl]-7-[2-(4-methoxyphenyl)ethynyl]-2,3-dihydro-1,4-benzodioxine
CID 170457038
methyl 4-[2-[7-(4-bromobut-1-ynyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethynyl]benzoate
CID 170457269
5-[2-(3,5-dimethoxyphenyl)ethynyl]-1,3-benzodioxole
CID 171920415
5-[2-[2-[2-(3,4-dimethoxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]-1,3-benzodioxole
CID 170459710
methyl 4-[2-[2-(3-bromoprop-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate
CID 170457199
methyl 2-methoxy-4-[2-[6-[2-(3-methoxy-4-methoxycarbonylphenyl)ethynyl]-1,3-benzodioxol-5-yl]ethynyl]benzoate
CID 170459720
5-[2-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethynyl]-1-benzofuran-5-yl]-1,3-benzodioxole
CID 24747925
5-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole
CID 170459548
tert-butyl-[2-[tert-butyl(dimethyl)silyl]oxy-4,5-bis[2-(4-methoxyphenyl)ethynyl]phenoxy]-dimethylsilane
CID 101475074
1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene
CID 11673405

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromoprop-1-ynyl)-6-[2-(4-methoxyphenyl)ethynyl]-1,3-benzodioxole?
The IUPAC name of 5-(3-bromoprop-1-ynyl)-6-[2-(4-methoxyphenyl)ethynyl]-1,3-benzodioxole (CID 170457210) is 5-(3-bromoprop-1-ynyl)-6-[2-(4-methoxyphenyl)ethynyl]-1,3-benzodioxole.
What is the SMILES notation for 5-(3-bromoprop-1-ynyl)-6-[2-(4-methoxyphenyl)ethynyl]-1,3-benzodioxole?
The canonical SMILES for 5-(3-bromoprop-1-ynyl)-6-[2-(4-methoxyphenyl)ethynyl]-1,3-benzodioxole is COc1ccc(C#Cc2cc3c(cc2C#CCBr)OCO3)cc1.
What is the InChIKey of 5-(3-bromoprop-1-ynyl)-6-[2-(4-methoxyphenyl)ethynyl]-1,3-benzodioxole?
The InChIKey is GSUZXTMROGVHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrO3/c1-21-17-8-5-14(6-9-17)4-7-16-12-19-18(22-13-23-19)11-15(16)3-2-10-20/h5-6,8-9,11-12H,10,13H2,1H3.
What are the key properties of 5-(3-bromoprop-1-ynyl)-6-[2-(4-methoxyphenyl)ethynyl]-1,3-benzodioxole?
5-(3-bromoprop-1-ynyl)-6-[2-(4-methoxyphenyl)ethynyl]-1,3-benzodioxole has a molecular weight of 369.21 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromoprop-1-ynyl)-6-[2-(4-methoxyphenyl)ethynyl]-1,3-benzodioxole is sourced from PubChem (CID 170457210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).