methyl 3-(3-cyanophenyl)-5-(phenylmethoxymethyl)benzoate

C23H19NO3 — CID 70156644

IUPACmethyl 3-(3-cyanophenyl)-5-(phenylmethoxymethyl)benzoate
SMILESCOC(=O)c1cc(COCc2ccccc2)cc(-c2cccc(C#N)c2)c1
InChIInChI=1S/C23H19NO3/c1-26-23(25)22-12-19(16-27-15-17-6-3-2-4-7-17)11-21(13-22)20-9-5-8-18(10-20)14-24/h2-13H,15-16H2,1H3
InChIKeyCHSDLRYGVPJGST-UHFFFAOYSA-N
MW357.41 g/mol
LogP4.73
Rot. Bonds6

About methyl 3-(3-cyanophenyl)-5-(phenylmethoxymethyl)benzoate

methyl 3-(3-cyanophenyl)-5-(phenylmethoxymethyl)benzoate (PubChem CID 70156644) has the molecular formula C23H19NO3 and a molecular weight of 357.41 g/mol. Its IUPAC name is methyl 3-(3-cyanophenyl)-5-(phenylmethoxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(3-cyanophenyl)-5-(phenylmethoxymethyl)benzoate
PubChem CID70156644
Molecular FormulaC23H19NO3
Molecular Weight357.41 g/mol
Exact Mass357.14
IUPAC Namemethyl 3-(3-cyanophenyl)-5-(phenylmethoxymethyl)benzoate
SMILESCOC(=O)c1cc(COCc2ccccc2)cc(-c2cccc(C#N)c2)c1
InChIInChI=1S/C23H19NO3/c1-26-23(25)22-12-19(16-27-15-17-6-3-2-4-7-17)11-21(13-22)20-9-5-8-18(10-20)14-24/h2-13H,15-16H2,1H3
InChIKeyCHSDLRYGVPJGST-UHFFFAOYSA-N
XLogP4.73
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-cyanophenyl)-5-(phenylmethoxymethyl)benzoate?
The IUPAC name of methyl 3-(3-cyanophenyl)-5-(phenylmethoxymethyl)benzoate (CID 70156644) is methyl 3-(3-cyanophenyl)-5-(phenylmethoxymethyl)benzoate.
What is the SMILES notation for methyl 3-(3-cyanophenyl)-5-(phenylmethoxymethyl)benzoate?
The canonical SMILES for methyl 3-(3-cyanophenyl)-5-(phenylmethoxymethyl)benzoate is COC(=O)c1cc(COCc2ccccc2)cc(-c2cccc(C#N)c2)c1.
What is the InChIKey of methyl 3-(3-cyanophenyl)-5-(phenylmethoxymethyl)benzoate?
The InChIKey is CHSDLRYGVPJGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO3/c1-26-23(25)22-12-19(16-27-15-17-6-3-2-4-7-17)11-21(13-22)20-9-5-8-18(10-20)14-24/h2-13H,15-16H2,1H3.
What are the key properties of methyl 3-(3-cyanophenyl)-5-(phenylmethoxymethyl)benzoate?
methyl 3-(3-cyanophenyl)-5-(phenylmethoxymethyl)benzoate has a molecular weight of 357.41 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-cyanophenyl)-5-(phenylmethoxymethyl)benzoate is sourced from PubChem (CID 70156644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).