phenyl 3-methoxy-4-phenylbutanoate

C17H18O3 — CID 174617956

IUPACphenyl 3-methoxy-4-phenylbutanoate
SMILESCOC(CC(=O)Oc1ccccc1)Cc1ccccc1
InChIInChI=1S/C17H18O3/c1-19-16(12-14-8-4-2-5-9-14)13-17(18)20-15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3
InChIKeyTWJHFRAFEWWLDS-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.24
Rot. Bonds6

About phenyl 3-methoxy-4-phenylbutanoate

phenyl 3-methoxy-4-phenylbutanoate (PubChem CID 174617956) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is phenyl 3-methoxy-4-phenylbutanoate.

Molecular Properties

Compound Namephenyl 3-methoxy-4-phenylbutanoate
PubChem CID174617956
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Namephenyl 3-methoxy-4-phenylbutanoate
SMILESCOC(CC(=O)Oc1ccccc1)Cc1ccccc1
InChIInChI=1S/C17H18O3/c1-19-16(12-14-8-4-2-5-9-14)13-17(18)20-15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3
InChIKeyTWJHFRAFEWWLDS-UHFFFAOYSA-N
XLogP3.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.24
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 (3S)-3-[(1R)-1-(2-methylphenyl)propoxy]-4-phenylbutanoate
CID 101136201
phenyl 3-hydroxybutanoate
CID 15128113
phenyl (3S)-3-hydroxy-4,4-dimethyl-5-phenylpentanoate
CID 15401349
(2R)-2-methoxy-3-phenylpropan-1-ol
CID 12696531
phenyl (3S)-3-benzylsulfanylbutanoate
CID 135044856
diphenyl 2-methylbutanedioate
CID 19419895
phenyl 3-(2-phenylethyl)hexanoate
CID 57078711
phenyl 2-phenylacetate;zinc
CID 70522084
phenyl propanoate
CID 161258381
phenyl (2S,3R)-2-amino-3-hydroxy-4-phenylbutanoate
CID 174516646
phenyl (3S)-3-hydroxyhexanoate
CID 15933496
(2R)-2-methoxy-3-phenylpropanoic acid
CID 72942339

Frequently Asked Questions

What is the IUPAC name of phenyl 3-methoxy-4-phenylbutanoate?
The IUPAC name of phenyl 3-methoxy-4-phenylbutanoate (CID 174617956) is phenyl 3-methoxy-4-phenylbutanoate.
What is the SMILES notation for phenyl 3-methoxy-4-phenylbutanoate?
The canonical SMILES for phenyl 3-methoxy-4-phenylbutanoate is COC(CC(=O)Oc1ccccc1)Cc1ccccc1.
What is the InChIKey of phenyl 3-methoxy-4-phenylbutanoate?
The InChIKey is TWJHFRAFEWWLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-19-16(12-14-8-4-2-5-9-14)13-17(18)20-15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3.
What are the key properties of phenyl 3-methoxy-4-phenylbutanoate?
phenyl 3-methoxy-4-phenylbutanoate has a molecular weight of 270.33 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-methoxy-4-phenylbutanoate is sourced from PubChem (CID 174617956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).