benzyl (2S)-2-(4-phenylphenoxy)butanoate

C23H22O3 — CID 7672716

IUPACbenzyl (2S)-2-(4-phenylphenoxy)butanoate
SMILESCC[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H22O3/c1-2-22(23(24)25-17-18-9-5-3-6-10-18)26-21-15-13-20(14-16-21)19-11-7-4-8-12-19/h3-16,22H,2,17H2,1H3/t22-/m0/s1
InChIKeyXNRWUAPTEAUHJN-QFIPXVFZSA-N
MW346.43 g/mol
LogP5.25
Rot. Bonds7

About benzyl (2S)-2-(4-phenylphenoxy)butanoate

benzyl (2S)-2-(4-phenylphenoxy)butanoate (PubChem CID 7672716) has the molecular formula C23H22O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is benzyl (2S)-2-(4-phenylphenoxy)butanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-(4-phenylphenoxy)butanoate
PubChem CID7672716
Molecular FormulaC23H22O3
Molecular Weight346.43 g/mol
Exact Mass346.16
IUPAC Namebenzyl (2S)-2-(4-phenylphenoxy)butanoate
SMILESCC[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H22O3/c1-2-22(23(24)25-17-18-9-5-3-6-10-18)26-21-15-13-20(14-16-21)19-11-7-4-8-12-19/h3-16,22H,2,17H2,1H3/t22-/m0/s1
InChIKeyXNRWUAPTEAUHJN-QFIPXVFZSA-N
XLogP5.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze benzyl (2S)-2-(4-phenylphenoxy)butanoate 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

propan-2-yl (2S)-2-(4-phenylphenoxy)butanoate
CID 7672618
2-(4-phenylphenoxy)-N'-(3-phenylpropanoyl)butanehydrazide
CID 17073452
benzyl 2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate
CID 23736487
2-[4-(4-hydroxyphenyl)phenoxy]butanoic acid
CID 69203842
4-phenyl-N'-[2-(4-phenylphenoxy)butanoyl]benzohydrazide
CID 17073450
ethyl 2-(4-methylphenoxy)butanoate
CID 64662052
2-(4-phenylphenoxy)-N-[8-[2-(4-phenylphenoxy)butanoylamino]octyl]butanamide
CID 17233430
ethyl 2-(4-phenylphenoxy)heptanoate
CID 154127822
N'-butanoyl-2-(4-phenylphenoxy)butanehydrazide
CID 17073544
ethyl 3-[benzyl-[2-(4-phenylphenoxy)butanoyl]amino]propanoate
CID 43910737
(2R)-3-(4-ethylphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100530411
[2-(benzylamino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7555759

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(4-phenylphenoxy)butanoate?
The IUPAC name of benzyl (2S)-2-(4-phenylphenoxy)butanoate (CID 7672716) is benzyl (2S)-2-(4-phenylphenoxy)butanoate.
What is the SMILES notation for benzyl (2S)-2-(4-phenylphenoxy)butanoate?
The canonical SMILES for benzyl (2S)-2-(4-phenylphenoxy)butanoate is CC[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-(4-phenylphenoxy)butanoate?
The InChIKey is XNRWUAPTEAUHJN-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H22O3/c1-2-22(23(24)25-17-18-9-5-3-6-10-18)26-21-15-13-20(14-16-21)19-11-7-4-8-12-19/h3-16,22H,2,17H2,1H3/t22-/m0/s1.
What are the key properties of benzyl (2S)-2-(4-phenylphenoxy)butanoate?
benzyl (2S)-2-(4-phenylphenoxy)butanoate has a molecular weight of 346.43 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(4-phenylphenoxy)butanoate is sourced from PubChem (CID 7672716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).