1,2-bis(4-bromobut-1-ynyl)-4,5-dimethoxybenzene

C16H16Br2O2 — CID 170457270

IUPAC1,2-bis(4-bromobut-1-ynyl)-4,5-dimethoxybenzene
SMILESCOc1cc(C#CCCBr)c(C#CCCBr)cc1OC
InChIInChI=1S/C16H16Br2O2/c1-19-15-11-13(7-3-5-9-17)14(8-4-6-10-18)12-16(15)20-2/h11-12H,5-6,9-10H2,1-2H3
InChIKeyDPDOWHINLOHINA-UHFFFAOYSA-N
MW400.11 g/mol
LogP3.98
Rot. Bonds4

About 1,2-bis(4-bromobut-1-ynyl)-4,5-dimethoxybenzene

1,2-bis(4-bromobut-1-ynyl)-4,5-dimethoxybenzene (PubChem CID 170457270) has the molecular formula C16H16Br2O2 and a molecular weight of 400.11 g/mol. Its IUPAC name is 1,2-bis(4-bromobut-1-ynyl)-4,5-dimethoxybenzene.

Molecular Properties

Compound Name1,2-bis(4-bromobut-1-ynyl)-4,5-dimethoxybenzene
PubChem CID170457270
Molecular FormulaC16H16Br2O2
Molecular Weight400.11 g/mol
Exact Mass397.95
IUPAC Name1,2-bis(4-bromobut-1-ynyl)-4,5-dimethoxybenzene
SMILESCOc1cc(C#CCCBr)c(C#CCCBr)cc1OC
InChIInChI=1S/C16H16Br2O2/c1-19-15-11-13(7-3-5-9-17)14(8-4-6-10-18)12-16(15)20-2/h11-12H,5-6,9-10H2,1-2H3
InChIKeyDPDOWHINLOHINA-UHFFFAOYSA-N
XLogP3.98
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.11
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1,2-bis(4-bromobut-1-ynyl)-4,5-dimethoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[2-[2-(4-bromobut-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate
CID 170457256
2-(4-bromobut-1-ynyl)-5-hydroxy-4-methoxybenzaldehyde
CID 170466660
4-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethoxyphenyl]but-3-yn-1-ol
CID 170457050
2-(4-bromobut-1-ynyl)-6-methoxybenzoic acid
CID 170466678
1-(4-bromobut-1-ynyl)-3-methoxybenzene
CID 170465696
2-(4-bromobut-1-ynyl)-4-methoxybenzonitrile
CID 170466558
1-[3-(4-bromobut-1-ynyl)-4-methoxyphenyl]ethanone
CID 170466623
5-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene
CID 170457244
2-(4-bromobut-1-ynyl)-4-methoxyaniline
CID 170466182
4-(4-bromobut-1-ynyl)-2-methoxybenzaldehyde
CID 170466359
5-(4-bromobut-1-ynyl)-2-methoxy-4-methylpyridine
CID 170466190
methyl 4-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-2-methoxybenzoate
CID 170457247

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(4-bromobut-1-ynyl)-4,5-dimethoxybenzene?
The IUPAC name of 1,2-bis(4-bromobut-1-ynyl)-4,5-dimethoxybenzene (CID 170457270) is 1,2-bis(4-bromobut-1-ynyl)-4,5-dimethoxybenzene.
What is the SMILES notation for 1,2-bis(4-bromobut-1-ynyl)-4,5-dimethoxybenzene?
The canonical SMILES for 1,2-bis(4-bromobut-1-ynyl)-4,5-dimethoxybenzene is COc1cc(C#CCCBr)c(C#CCCBr)cc1OC.
What is the InChIKey of 1,2-bis(4-bromobut-1-ynyl)-4,5-dimethoxybenzene?
The InChIKey is DPDOWHINLOHINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2O2/c1-19-15-11-13(7-3-5-9-17)14(8-4-6-10-18)12-16(15)20-2/h11-12H,5-6,9-10H2,1-2H3.
What are the key properties of 1,2-bis(4-bromobut-1-ynyl)-4,5-dimethoxybenzene?
1,2-bis(4-bromobut-1-ynyl)-4,5-dimethoxybenzene has a molecular weight of 400.11 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-bromobut-1-ynyl)-4,5-dimethoxybenzene is sourced from PubChem (CID 170457270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).