phenyl (3S)-3-[(1R)-1-(2-methylphenyl)propoxy]-4-phenylbutanoate

C26H28O3 — CID 101136201

IUPACphenyl (3S)-3-[(1R)-1-(2-methylphenyl)propoxy]-4-phenylbutanoate
SMILESCC[C@@H](O[C@H](CC(=O)Oc1ccccc1)Cc1ccccc1)c1ccccc1C
InChIInChI=1S/C26H28O3/c1-3-25(24-17-11-10-12-20(24)2)28-23(18-21-13-6-4-7-14-21)19-26(27)29-22-15-8-5-9-16-22/h4-17,23,25H,3,18-19H2,1-2H3/t23-,25+/m0/s1
InChIKeyAEEAFZJRHASPLB-UKILVPOCSA-N
MW388.51 g/mol
LogP6.07
Rot. Bonds9

About phenyl (3S)-3-[(1R)-1-(2-methylphenyl)propoxy]-4-phenylbutanoate

phenyl (3S)-3-[(1R)-1-(2-methylphenyl)propoxy]-4-phenylbutanoate (PubChem CID 101136201) has the molecular formula C26H28O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is phenyl (3S)-3-[(1R)-1-(2-methylphenyl)propoxy]-4-phenylbutanoate.

Molecular Properties

Compound Namephenyl (3S)-3-[(1R)-1-(2-methylphenyl)propoxy]-4-phenylbutanoate
PubChem CID101136201
Molecular FormulaC26H28O3
Molecular Weight388.51 g/mol
Exact Mass388.20
IUPAC Namephenyl (3S)-3-[(1R)-1-(2-methylphenyl)propoxy]-4-phenylbutanoate
SMILESCC[C@@H](O[C@H](CC(=O)Oc1ccccc1)Cc1ccccc1)c1ccccc1C
InChIInChI=1S/C26H28O3/c1-3-25(24-17-11-10-12-20(24)2)28-23(18-21-13-6-4-7-14-21)19-26(27)29-22-15-8-5-9-16-22/h4-17,23,25H,3,18-19H2,1-2H3/t23-,25+/m0/s1
InChIKeyAEEAFZJRHASPLB-UKILVPOCSA-N
XLogP6.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl 3-methoxy-4-phenylbutanoate
CID 174617956
phenyl (3S)-3-cyclohexylpentanoate
CID 157293682
phenyl 3,5-dimethylheptanoate
CID 142632376
phenyl 3-hydroxybutanoate
CID 15128113
phenyl (3S)-3-hydroxy-4,4-dimethyl-5-phenylpentanoate
CID 15401349
phenyl 3-(2-phenylethyl)hexanoate
CID 57078711
phenyl propanoate
CID 161258381
phenyl (3S)-3-hydroxyhexanoate
CID 15933496
1-phenylbutan-2-yl 2-phenylacetate
CID 86053968
phenyl (3S)-3-benzylsulfanylbutanoate
CID 135044856
diphenyl 2-methylbutanedioate
CID 19419895
phenyl 4,4,4-trichloro-3-hydroxybutanoate
CID 4027551

Frequently Asked Questions

What is the IUPAC name of phenyl (3S)-3-[(1R)-1-(2-methylphenyl)propoxy]-4-phenylbutanoate?
The IUPAC name of phenyl (3S)-3-[(1R)-1-(2-methylphenyl)propoxy]-4-phenylbutanoate (CID 101136201) is phenyl (3S)-3-[(1R)-1-(2-methylphenyl)propoxy]-4-phenylbutanoate.
What is the SMILES notation for phenyl (3S)-3-[(1R)-1-(2-methylphenyl)propoxy]-4-phenylbutanoate?
The canonical SMILES for phenyl (3S)-3-[(1R)-1-(2-methylphenyl)propoxy]-4-phenylbutanoate is CC[C@@H](O[C@H](CC(=O)Oc1ccccc1)Cc1ccccc1)c1ccccc1C.
What is the InChIKey of phenyl (3S)-3-[(1R)-1-(2-methylphenyl)propoxy]-4-phenylbutanoate?
The InChIKey is AEEAFZJRHASPLB-UKILVPOCSA-N. The full InChI is InChI=1S/C26H28O3/c1-3-25(24-17-11-10-12-20(24)2)28-23(18-21-13-6-4-7-14-21)19-26(27)29-22-15-8-5-9-16-22/h4-17,23,25H,3,18-19H2,1-2H3/t23-,25+/m0/s1.
What are the key properties of phenyl (3S)-3-[(1R)-1-(2-methylphenyl)propoxy]-4-phenylbutanoate?
phenyl (3S)-3-[(1R)-1-(2-methylphenyl)propoxy]-4-phenylbutanoate has a molecular weight of 388.51 g/mol, XLogP of 6.07, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (3S)-3-[(1R)-1-(2-methylphenyl)propoxy]-4-phenylbutanoate is sourced from PubChem (CID 101136201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).