methyl 3-(1-hydroxy-3-phenylpropyl)benzoate

C17H18O3 — CID 54312019

IUPACmethyl 3-(1-hydroxy-3-phenylpropyl)benzoate
SMILESCOC(=O)c1cccc(C(O)CCc2ccccc2)c1
InChIInChI=1S/C17H18O3/c1-20-17(19)15-9-5-8-14(12-15)16(18)11-10-13-6-3-2-4-7-13/h2-9,12,16,18H,10-11H2,1H3
InChIKeySLOHTPHWLALPMU-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.14
Rot. Bonds5

About methyl 3-(1-hydroxy-3-phenylpropyl)benzoate

methyl 3-(1-hydroxy-3-phenylpropyl)benzoate (PubChem CID 54312019) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is methyl 3-(1-hydroxy-3-phenylpropyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(1-hydroxy-3-phenylpropyl)benzoate
PubChem CID54312019
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Namemethyl 3-(1-hydroxy-3-phenylpropyl)benzoate
SMILESCOC(=O)c1cccc(C(O)CCc2ccccc2)c1
InChIInChI=1S/C17H18O3/c1-20-17(19)15-9-5-8-14(12-15)16(18)11-10-13-6-3-2-4-7-13/h2-9,12,16,18H,10-11H2,1H3
InChIKeySLOHTPHWLALPMU-UHFFFAOYSA-N
XLogP3.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3S)-3-hydroxy-3-phenylpropyl]benzoic acid
CID 125468319
2-hydroxy-2-(3-methoxycarbonylphenyl)acetic acid
CID 91294705
3-[3-[3-(dihydroxymethyl)phenyl]-1-hydroxypropyl]benzoic acid
CID 18682986
(1R)-1,3-diphenylpropan-1-ol
CID 11845542
methyl 3-[(1S)-1-amino-3-fluoropropyl]benzoate
CID 171233380
methyl 3-[(1R)-1-amino-3-fluoropropyl]benzoate
CID 171213755
methyl 3-(2-hydroxy-2-phenylethoxy)benzoate
CID 109414098
methyl 3-[(3R)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]benzoate
CID 70592210
methyl 3-[[(2S)-4-phenylbutan-2-yl]sulfamoyl]benzoate
CID 31700850
1-[3-(1-amino-3-phenylpropyl)phenyl]ethanone
CID 75598820
methyl 3-[(1R)-1-aminobutyl]benzoate;hydrochloride
CID 171213742
methyl 4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]benzoate;hydrochloride
CID 44522674

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-hydroxy-3-phenylpropyl)benzoate?
The IUPAC name of methyl 3-(1-hydroxy-3-phenylpropyl)benzoate (CID 54312019) is methyl 3-(1-hydroxy-3-phenylpropyl)benzoate.
What is the SMILES notation for methyl 3-(1-hydroxy-3-phenylpropyl)benzoate?
The canonical SMILES for methyl 3-(1-hydroxy-3-phenylpropyl)benzoate is COC(=O)c1cccc(C(O)CCc2ccccc2)c1.
What is the InChIKey of methyl 3-(1-hydroxy-3-phenylpropyl)benzoate?
The InChIKey is SLOHTPHWLALPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-20-17(19)15-9-5-8-14(12-15)16(18)11-10-13-6-3-2-4-7-13/h2-9,12,16,18H,10-11H2,1H3.
What are the key properties of methyl 3-(1-hydroxy-3-phenylpropyl)benzoate?
methyl 3-(1-hydroxy-3-phenylpropyl)benzoate has a molecular weight of 270.33 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-hydroxy-3-phenylpropyl)benzoate is sourced from PubChem (CID 54312019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).