benzyl 2-phenacylpentanoate

C20H22O3 — CID 174539289

IUPACbenzyl 2-phenacylpentanoate
SMILESCCCC(CC(=O)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H22O3/c1-2-9-18(14-19(21)17-12-7-4-8-13-17)20(22)23-15-16-10-5-3-6-11-16/h3-8,10-13,18H,2,9,14-15H2,1H3
InChIKeyZDEFCQBILINACI-UHFFFAOYSA-N
MW310.39 g/mol
LogP4.42
Rot. Bonds8

About benzyl 2-phenacylpentanoate

benzyl 2-phenacylpentanoate (PubChem CID 174539289) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is benzyl 2-phenacylpentanoate.

Molecular Properties

Compound Namebenzyl 2-phenacylpentanoate
PubChem CID174539289
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Namebenzyl 2-phenacylpentanoate
SMILESCCCC(CC(=O)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H22O3/c1-2-9-18(14-19(21)17-12-7-4-8-13-17)20(22)23-15-16-10-5-3-6-11-16/h3-8,10-13,18H,2,9,14-15H2,1H3
InChIKeyZDEFCQBILINACI-UHFFFAOYSA-N
XLogP4.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze benzyl 2-phenacylpentanoate 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

phenacyl 2-propylpentanoate
CID 3018234
benzyl 2-propyldecanoate
CID 175305414
benzyl 2-butylhexanoate
CID 175287311
benzyl 2-decyldodecanoate
CID 129279401
[(2R)-1-oxo-1-phenylmethoxypentan-2-yl]azanium
CID 7350020
benzyl 2-ethylhexanoate;hydrochloride
CID 141200166
pyridin-3-ylmethyl 2-propylpentanoate
CID 10243172
benzyl 2-formylpentanoate
CID 173416593
4-phenylmethoxycarbonyloctanoic acid
CID 68803226
benzyl N-hydroxy-N-(1-oxo-1-phenylpentan-3-yl)carbamate
CID 101173702
(3S,4S)-3-ethoxycarbonyl-4-phenylmethoxycarbonylhexanedioic acid
CID 130401923
1-O-benzyl 4-O-tert-butyl (2S)-2-(3-hydroxypropyl)butanedioate
CID 147082944

Frequently Asked Questions

What is the IUPAC name of benzyl 2-phenacylpentanoate?
The IUPAC name of benzyl 2-phenacylpentanoate (CID 174539289) is benzyl 2-phenacylpentanoate.
What is the SMILES notation for benzyl 2-phenacylpentanoate?
The canonical SMILES for benzyl 2-phenacylpentanoate is CCCC(CC(=O)c1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-phenacylpentanoate?
The InChIKey is ZDEFCQBILINACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c1-2-9-18(14-19(21)17-12-7-4-8-13-17)20(22)23-15-16-10-5-3-6-11-16/h3-8,10-13,18H,2,9,14-15H2,1H3.
What are the key properties of benzyl 2-phenacylpentanoate?
benzyl 2-phenacylpentanoate has a molecular weight of 310.39 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-phenacylpentanoate is sourced from PubChem (CID 174539289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).