5-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene

C21H19BrO3 — CID 170457244

IUPAC5-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene
SMILESCOc1cc(C#Cc2cccc(C#CCCBr)c2)cc(OC)c1OC
InChIInChI=1S/C21H19BrO3/c1-23-19-14-18(15-20(24-2)21(19)25-3)11-10-17-9-6-8-16(13-17)7-4-5-12-22/h6,8-9,13-15H,5,12H2,1-3H3
InChIKeyLROYJASAPLHCHQ-UHFFFAOYSA-N
MW399.28 g/mol
LogP4.25
Rot. Bonds4

About 5-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene

5-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene (PubChem CID 170457244) has the molecular formula C21H19BrO3 and a molecular weight of 399.28 g/mol. Its IUPAC name is 5-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene.

Molecular Properties

Compound Name5-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene
PubChem CID170457244
Molecular FormulaC21H19BrO3
Molecular Weight399.28 g/mol
Exact Mass398.05
IUPAC Name5-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene
SMILESCOc1cc(C#Cc2cccc(C#CCCBr)c2)cc(OC)c1OC
InChIInChI=1S/C21H19BrO3/c1-23-19-14-18(15-20(24-2)21(19)25-3)11-10-17-9-6-8-16(13-17)7-4-5-12-22/h6,8-9,13-15H,5,12H2,1-3H3
InChIKeyLROYJASAPLHCHQ-UHFFFAOYSA-N
XLogP4.25
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 54.25
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

1-(4-bromobut-1-ynyl)-3-methoxybenzene
CID 170465696
1-(4-bromobut-1-ynyl)-3-(2-phenylethynyl)benzene
CID 170457243
methyl 4-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-2-methoxybenzoate
CID 170457247
1,2-bis(4-bromobut-1-ynyl)-4,5-dimethoxybenzene
CID 170457270
4-(4-bromobut-1-ynyl)-2-methoxybenzaldehyde
CID 170466359
5-[2-[3-[2-(3,4,5-trimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole
CID 170459628
2,7-bis[2-(3,4,5-trimethoxyphenyl)ethynyl]naphthalene
CID 171920382
1,2,3-trimethoxy-5-[2-(4-propan-2-ylphenyl)ethynyl]benzene
CID 10495165
5-[2-(4-ethylphenyl)ethynyl]-1,2,3-trimethoxybenzene
CID 10590035
1-(4-bromobut-1-ynyl)-3-chloro-5-methoxybenzene
CID 170465946
3-(4-bromobut-1-ynyl)-5-methoxyaniline
CID 170466174
[3-(4-bromobut-1-ynyl)phenyl]hydrazine
CID 170465742

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene?
The IUPAC name of 5-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene (CID 170457244) is 5-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene.
What is the SMILES notation for 5-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene?
The canonical SMILES for 5-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene is COc1cc(C#Cc2cccc(C#CCCBr)c2)cc(OC)c1OC.
What is the InChIKey of 5-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene?
The InChIKey is LROYJASAPLHCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrO3/c1-23-19-14-18(15-20(24-2)21(19)25-3)11-10-17-9-6-8-16(13-17)7-4-5-12-22/h6,8-9,13-15H,5,12H2,1-3H3.
What are the key properties of 5-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene?
5-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene has a molecular weight of 399.28 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene is sourced from PubChem (CID 170457244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).