[2-benzyl-6-(hydroxymethyl)phenyl] benzoate

C21H18O3 — CID 169221968

IUPAC[2-benzyl-6-(hydroxymethyl)phenyl] benzoate
SMILESO=C(Oc1c(CO)cccc1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C21H18O3/c22-15-19-13-7-12-18(14-16-8-3-1-4-9-16)20(19)24-21(23)17-10-5-2-6-11-17/h1-13,22H,14-15H2
InChIKeyRETOADBQMNYVIY-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.99
Rot. Bonds5

About [2-benzyl-6-(hydroxymethyl)phenyl] benzoate

[2-benzyl-6-(hydroxymethyl)phenyl] benzoate (PubChem CID 169221968) has the molecular formula C21H18O3 and a molecular weight of 318.37 g/mol. Its IUPAC name is [2-benzyl-6-(hydroxymethyl)phenyl] benzoate.

Molecular Properties

Compound Name[2-benzyl-6-(hydroxymethyl)phenyl] benzoate
PubChem CID169221968
Molecular FormulaC21H18O3
Molecular Weight318.37 g/mol
Exact Mass318.13
IUPAC Name[2-benzyl-6-(hydroxymethyl)phenyl] benzoate
SMILESO=C(Oc1c(CO)cccc1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C21H18O3/c22-15-19-13-7-12-18(14-16-8-3-1-4-9-16)20(19)24-21(23)17-10-5-2-6-11-17/h1-13,22H,14-15H2
InChIKeyRETOADBQMNYVIY-UHFFFAOYSA-N
XLogP3.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-benzylphenoxy)-2-oxoacetic acid
CID 141025614
[4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] benzoate
CID 23593069
[2-[[2-[(3-benzylphenyl)methyl]phenyl]methyl]phenyl]methanol
CID 10317524
[4-(naphthalen-1-ylmethylsulfanylmethyl)phenyl] benzoate
CID 139900335
1-benzylnaphthalene;N-methylmethanamine
CID 70612820
(2,3,4,5,6-pentachlorophenyl) benzoate
CID 5088256
carbamic acid;naphthalen-1-ylmethanol
CID 71402043
(2-benzyl-6-phenylphenyl) dihydrogen phosphate
CID 141022592
[4-(hydroxymethyl)-2-oxochromen-7-yl] benzoate
CID 132502490
[2-[[1-(4-chlorobenzoyl)oxynaphthalen-2-yl]methyl]naphthalen-1-yl] 4-chlorobenzoate
CID 138111308
(5-hydroxynaphthalen-1-yl) benzoate
CID 646429
perylen-3-ylmethanol;perylen-3-ylmethyl benzoate
CID 167668405

Frequently Asked Questions

What is the IUPAC name of [2-benzyl-6-(hydroxymethyl)phenyl] benzoate?
The IUPAC name of [2-benzyl-6-(hydroxymethyl)phenyl] benzoate (CID 169221968) is [2-benzyl-6-(hydroxymethyl)phenyl] benzoate.
What is the SMILES notation for [2-benzyl-6-(hydroxymethyl)phenyl] benzoate?
The canonical SMILES for [2-benzyl-6-(hydroxymethyl)phenyl] benzoate is O=C(Oc1c(CO)cccc1Cc1ccccc1)c1ccccc1.
What is the InChIKey of [2-benzyl-6-(hydroxymethyl)phenyl] benzoate?
The InChIKey is RETOADBQMNYVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O3/c22-15-19-13-7-12-18(14-16-8-3-1-4-9-16)20(19)24-21(23)17-10-5-2-6-11-17/h1-13,22H,14-15H2.
What are the key properties of [2-benzyl-6-(hydroxymethyl)phenyl] benzoate?
[2-benzyl-6-(hydroxymethyl)phenyl] benzoate has a molecular weight of 318.37 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzyl-6-(hydroxymethyl)phenyl] benzoate is sourced from PubChem (CID 169221968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).