benzyl 3-(2,5-difluorobenzoyl)hex-5-ynoate

C20H16F2O3 — CID 161334062

IUPACbenzyl 3-(2,5-difluorobenzoyl)hex-5-ynoate
SMILESC#CCC(CC(=O)OCc1ccccc1)C(=O)c1cc(F)ccc1F
InChIInChI=1S/C20H16F2O3/c1-2-6-15(20(24)17-12-16(21)9-10-18(17)22)11-19(23)25-13-14-7-4-3-5-8-14/h1,3-5,7-10,12,15H,6,11,13H2
InChIKeyMYVVKEGOXFBKGK-UHFFFAOYSA-N
MW342.34 g/mol
LogP3.92
Rot. Bonds7

About benzyl 3-(2,5-difluorobenzoyl)hex-5-ynoate

benzyl 3-(2,5-difluorobenzoyl)hex-5-ynoate (PubChem CID 161334062) has the molecular formula C20H16F2O3 and a molecular weight of 342.34 g/mol. Its IUPAC name is benzyl 3-(2,5-difluorobenzoyl)hex-5-ynoate.

Molecular Properties

Compound Namebenzyl 3-(2,5-difluorobenzoyl)hex-5-ynoate
PubChem CID161334062
Molecular FormulaC20H16F2O3
Molecular Weight342.34 g/mol
Exact Mass342.11
IUPAC Namebenzyl 3-(2,5-difluorobenzoyl)hex-5-ynoate
SMILESC#CCC(CC(=O)OCc1ccccc1)C(=O)c1cc(F)ccc1F
InChIInChI=1S/C20H16F2O3/c1-2-6-15(20(24)17-12-16(21)9-10-18(17)22)11-19(23)25-13-14-7-4-3-5-8-14/h1,3-5,7-10,12,15H,6,11,13H2
InChIKeyMYVVKEGOXFBKGK-UHFFFAOYSA-N
XLogP3.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl 3-(2,5-difluorobenzoyl)hex-5-ynoate 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

benzyl 3-(2,5-difluorobenzoyl)hex-5-enoate
CID 159175637
dibenzyl (2R)-2-(sulfanylmethyl)butanedioate
CID 159245060
benzyl 2-cyano-5-fluorobenzoate
CID 172648964
2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid
CID 22986863
1-(2,5-difluorophenyl)but-3-yn-1-one
CID 63661122
4-O-benzyl 1-O-[(4-fluorophenyl)methyl] 2-phenylbutanedioate
CID 142746278
(4-phenylmethoxyphenyl) 2,5-difluorobenzoate
CID 91699651
dibenzyl 3-hydroxypentanedioate
CID 23067924
benzyl 3-(2,5-difluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944420
benzyl 3-acetyl-5-oxohexanoate
CID 90944680
benzyl (3S)-3-hydroxypentanoate
CID 131888436
benzyl (3S)-3-amino-4-cyanobutanoate
CID 57089489

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2,5-difluorobenzoyl)hex-5-ynoate?
The IUPAC name of benzyl 3-(2,5-difluorobenzoyl)hex-5-ynoate (CID 161334062) is benzyl 3-(2,5-difluorobenzoyl)hex-5-ynoate.
What is the SMILES notation for benzyl 3-(2,5-difluorobenzoyl)hex-5-ynoate?
The canonical SMILES for benzyl 3-(2,5-difluorobenzoyl)hex-5-ynoate is C#CCC(CC(=O)OCc1ccccc1)C(=O)c1cc(F)ccc1F.
What is the InChIKey of benzyl 3-(2,5-difluorobenzoyl)hex-5-ynoate?
The InChIKey is MYVVKEGOXFBKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2O3/c1-2-6-15(20(24)17-12-16(21)9-10-18(17)22)11-19(23)25-13-14-7-4-3-5-8-14/h1,3-5,7-10,12,15H,6,11,13H2.
What are the key properties of benzyl 3-(2,5-difluorobenzoyl)hex-5-ynoate?
benzyl 3-(2,5-difluorobenzoyl)hex-5-ynoate has a molecular weight of 342.34 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2,5-difluorobenzoyl)hex-5-ynoate is sourced from PubChem (CID 161334062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).