[1-(4-bromophenyl)-3-phenylprop-2-ynyl] acetate

C17H13BrO2 — CID 16752336

IUPAC[1-(4-bromophenyl)-3-phenylprop-2-ynyl] acetate
SMILESCC(=O)OC(C#Cc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C17H13BrO2/c1-13(19)20-17(15-8-10-16(18)11-9-15)12-7-14-5-3-2-4-6-14/h2-6,8-11,17H,1H3
InChIKeyCKDDVGHTBYQGQO-UHFFFAOYSA-N
MW329.19 g/mol
LogP4.11
Rot. Bonds2

About [1-(4-bromophenyl)-3-phenylprop-2-ynyl] acetate

[1-(4-bromophenyl)-3-phenylprop-2-ynyl] acetate (PubChem CID 16752336) has the molecular formula C17H13BrO2 and a molecular weight of 329.19 g/mol. Its IUPAC name is [1-(4-bromophenyl)-3-phenylprop-2-ynyl] acetate.

Molecular Properties

Compound Name[1-(4-bromophenyl)-3-phenylprop-2-ynyl] acetate
PubChem CID16752336
Molecular FormulaC17H13BrO2
Molecular Weight329.19 g/mol
Exact Mass328.01
IUPAC Name[1-(4-bromophenyl)-3-phenylprop-2-ynyl] acetate
SMILESCC(=O)OC(C#Cc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C17H13BrO2/c1-13(19)20-17(15-8-10-16(18)11-9-15)12-7-14-5-3-2-4-6-14/h2-6,8-11,17H,1H3
InChIKeyCKDDVGHTBYQGQO-UHFFFAOYSA-N
XLogP4.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [1-(4-bromophenyl)-3-phenylprop-2-ynyl] acetate 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

[3-phenyl-1-(3,4,5-trimethoxyphenyl)prop-2-ynyl] acetate
CID 25111612
[1-(4-methylphenyl)-3-phenylprop-2-ynyl] carbamate
CID 175039383
1-bromo-4-(4-phenylbut-3-yn-2-yl)benzene
CID 132575783
(4,4-dimethyl-1-phenylpent-1-yn-3-yl) acetate
CID 11345245
[1-(4-bromophenyl)-2-methoxy-2-oxoethyl] 4-(2-phenylethynyl)benzoate
CID 56963790
1-phenylhex-5-en-1-yn-3-yl acetate
CID 102073448
3-(4-bromophenyl)-1,5-diphenylpent-4-yn-1-one
CID 71723905
1-phenylhex-1-yn-3-yl acetate
CID 3718718
[3-[2-(methoxymethyl)phenyl]-1-phenylprop-2-ynyl] acetate
CID 102032197
[(1R)-1-(4-bromophenyl)ethyl] acetate
CID 11770642
[3-phenyl-1-[4-(trifluoromethoxy)phenyl]prop-2-ynyl] carbamate
CID 175039953
(4-acetyloxy-4-phenylbut-2-ynoxy)methyl acetate
CID 44827863

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromophenyl)-3-phenylprop-2-ynyl] acetate?
The IUPAC name of [1-(4-bromophenyl)-3-phenylprop-2-ynyl] acetate (CID 16752336) is [1-(4-bromophenyl)-3-phenylprop-2-ynyl] acetate.
What is the SMILES notation for [1-(4-bromophenyl)-3-phenylprop-2-ynyl] acetate?
The canonical SMILES for [1-(4-bromophenyl)-3-phenylprop-2-ynyl] acetate is CC(=O)OC(C#Cc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of [1-(4-bromophenyl)-3-phenylprop-2-ynyl] acetate?
The InChIKey is CKDDVGHTBYQGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrO2/c1-13(19)20-17(15-8-10-16(18)11-9-15)12-7-14-5-3-2-4-6-14/h2-6,8-11,17H,1H3.
What are the key properties of [1-(4-bromophenyl)-3-phenylprop-2-ynyl] acetate?
[1-(4-bromophenyl)-3-phenylprop-2-ynyl] acetate has a molecular weight of 329.19 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromophenyl)-3-phenylprop-2-ynyl] acetate is sourced from PubChem (CID 16752336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).