methyl 3-[[3-(acetyloxymethyl)phenoxy]methyl]-5-(3-cyanophenyl)benzoate

C25H21NO5 — CID 139925060

IUPACmethyl 3-[[3-(acetyloxymethyl)phenoxy]methyl]-5-(3-cyanophenyl)benzoate
SMILESCOC(=O)c1cc(COc2cccc(COC(C)=O)c2)cc(-c2cccc(C#N)c2)c1
InChIInChI=1S/C25H21NO5/c1-17(27)30-15-19-6-4-8-24(12-19)31-16-20-10-22(13-23(11-20)25(28)29-2)21-7-3-5-18(9-21)14-26/h3-13H,15-16H2,1-2H3
InChIKeyAAHUSZVCPKWKDD-UHFFFAOYSA-N
MW415.45 g/mol
LogP4.65
Rot. Bonds7

About methyl 3-[[3-(acetyloxymethyl)phenoxy]methyl]-5-(3-cyanophenyl)benzoate

methyl 3-[[3-(acetyloxymethyl)phenoxy]methyl]-5-(3-cyanophenyl)benzoate (PubChem CID 139925060) has the molecular formula C25H21NO5 and a molecular weight of 415.45 g/mol. Its IUPAC name is methyl 3-[[3-(acetyloxymethyl)phenoxy]methyl]-5-(3-cyanophenyl)benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(acetyloxymethyl)phenoxy]methyl]-5-(3-cyanophenyl)benzoate
PubChem CID139925060
Molecular FormulaC25H21NO5
Molecular Weight415.45 g/mol
Exact Mass415.14
IUPAC Namemethyl 3-[[3-(acetyloxymethyl)phenoxy]methyl]-5-(3-cyanophenyl)benzoate
SMILESCOC(=O)c1cc(COc2cccc(COC(C)=O)c2)cc(-c2cccc(C#N)c2)c1
InChIInChI=1S/C25H21NO5/c1-17(27)30-15-19-6-4-8-24(12-19)31-16-20-10-22(13-23(11-20)25(28)29-2)21-7-3-5-18(9-21)14-26/h3-13H,15-16H2,1-2H3
InChIKeyAAHUSZVCPKWKDD-UHFFFAOYSA-N
XLogP4.65
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(acetyloxymethyl)phenoxy]methyl]-5-(3-cyanophenyl)benzoate?
The IUPAC name of methyl 3-[[3-(acetyloxymethyl)phenoxy]methyl]-5-(3-cyanophenyl)benzoate (CID 139925060) is methyl 3-[[3-(acetyloxymethyl)phenoxy]methyl]-5-(3-cyanophenyl)benzoate.
What is the SMILES notation for methyl 3-[[3-(acetyloxymethyl)phenoxy]methyl]-5-(3-cyanophenyl)benzoate?
The canonical SMILES for methyl 3-[[3-(acetyloxymethyl)phenoxy]methyl]-5-(3-cyanophenyl)benzoate is COC(=O)c1cc(COc2cccc(COC(C)=O)c2)cc(-c2cccc(C#N)c2)c1.
What is the InChIKey of methyl 3-[[3-(acetyloxymethyl)phenoxy]methyl]-5-(3-cyanophenyl)benzoate?
The InChIKey is AAHUSZVCPKWKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO5/c1-17(27)30-15-19-6-4-8-24(12-19)31-16-20-10-22(13-23(11-20)25(28)29-2)21-7-3-5-18(9-21)14-26/h3-13H,15-16H2,1-2H3.
What are the key properties of methyl 3-[[3-(acetyloxymethyl)phenoxy]methyl]-5-(3-cyanophenyl)benzoate?
methyl 3-[[3-(acetyloxymethyl)phenoxy]methyl]-5-(3-cyanophenyl)benzoate has a molecular weight of 415.45 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(acetyloxymethyl)phenoxy]methyl]-5-(3-cyanophenyl)benzoate is sourced from PubChem (CID 139925060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).