4-(2-bromo-6-phenylmethoxyphenyl)but-3-yn-1-ol

C17H15BrO2 — CID 166771802

IUPAC4-(2-bromo-6-phenylmethoxyphenyl)but-3-yn-1-ol
SMILESOCCC#Cc1c(Br)cccc1OCc1ccccc1
InChIInChI=1S/C17H15BrO2/c18-16-10-6-11-17(15(16)9-4-5-12-19)20-13-14-7-2-1-3-8-14/h1-3,6-8,10-11,19H,5,12-13H2
InChIKeyFBQUFEGGUFKNEL-UHFFFAOYSA-N
MW331.21 g/mol
LogP3.76
Rot. Bonds4

About 4-(2-bromo-6-phenylmethoxyphenyl)but-3-yn-1-ol

4-(2-bromo-6-phenylmethoxyphenyl)but-3-yn-1-ol (PubChem CID 166771802) has the molecular formula C17H15BrO2 and a molecular weight of 331.21 g/mol. Its IUPAC name is 4-(2-bromo-6-phenylmethoxyphenyl)but-3-yn-1-ol.

Molecular Properties

Compound Name4-(2-bromo-6-phenylmethoxyphenyl)but-3-yn-1-ol
PubChem CID166771802
Molecular FormulaC17H15BrO2
Molecular Weight331.21 g/mol
Exact Mass330.03
IUPAC Name4-(2-bromo-6-phenylmethoxyphenyl)but-3-yn-1-ol
SMILESOCCC#Cc1c(Br)cccc1OCc1ccccc1
InChIInChI=1S/C17H15BrO2/c18-16-10-6-11-17(15(16)9-4-5-12-19)20-13-14-7-2-1-3-8-14/h1-3,6-8,10-11,19H,5,12-13H2
InChIKeyFBQUFEGGUFKNEL-UHFFFAOYSA-N
XLogP3.76
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2-bromo-6-phenylmethoxyphenyl)but-3-yn-1-ol 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

4-(2-phenylmethoxynaphthalen-1-yl)but-3-yn-1-ol
CID 61029666
2-bromo-6-phenylmethoxyphenol
CID 67346586
2-[2-(2-bromo-6-phenylmethoxyphenyl)ethynyl]oxane
CID 168860859
4-[2-(2-bromo-6-phenylmethoxyphenyl)ethynyl]oxane
CID 156877274
3-(2-bromo-6-phenylmethoxyphenyl)-2-cyanopropanoic acid
CID 59448533
4-(2-methyl-4-phenylmethoxyphenyl)but-3-yn-1-ol
CID 83134790
methyl 6-(4-hydroxybut-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate
CID 162785880
4-[2-[(3-chlorophenyl)methoxy]-5-fluorophenyl]but-3-yn-1-ol
CID 60799532
(2-phenylmethoxyphenyl)methyl 3-bromo-2-hydroxybenzoate
CID 167872103
2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]ethanol
CID 17157109
4-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol
CID 63214547
4-[3-[(3-chlorophenyl)methoxy]-4-fluorophenyl]but-3-yn-1-ol
CID 114675375

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-6-phenylmethoxyphenyl)but-3-yn-1-ol?
The IUPAC name of 4-(2-bromo-6-phenylmethoxyphenyl)but-3-yn-1-ol (CID 166771802) is 4-(2-bromo-6-phenylmethoxyphenyl)but-3-yn-1-ol.
What is the SMILES notation for 4-(2-bromo-6-phenylmethoxyphenyl)but-3-yn-1-ol?
The canonical SMILES for 4-(2-bromo-6-phenylmethoxyphenyl)but-3-yn-1-ol is OCCC#Cc1c(Br)cccc1OCc1ccccc1.
What is the InChIKey of 4-(2-bromo-6-phenylmethoxyphenyl)but-3-yn-1-ol?
The InChIKey is FBQUFEGGUFKNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO2/c18-16-10-6-11-17(15(16)9-4-5-12-19)20-13-14-7-2-1-3-8-14/h1-3,6-8,10-11,19H,5,12-13H2.
What are the key properties of 4-(2-bromo-6-phenylmethoxyphenyl)but-3-yn-1-ol?
4-(2-bromo-6-phenylmethoxyphenyl)but-3-yn-1-ol has a molecular weight of 331.21 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-6-phenylmethoxyphenyl)but-3-yn-1-ol is sourced from PubChem (CID 166771802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).