diphenoxymethyl butanoate

C17H18O4 — CID 66798097

IUPACdiphenoxymethyl butanoate
SMILESCCCC(=O)OC(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C17H18O4/c1-2-9-16(18)21-17(19-14-10-5-3-6-11-14)20-15-12-7-4-8-13-15/h3-8,10-13,17H,2,9H2,1H3
InChIKeyFLSXCOJARYIRCB-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.77
Rot. Bonds7

About diphenoxymethyl butanoate

diphenoxymethyl butanoate (PubChem CID 66798097) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is diphenoxymethyl butanoate.

Molecular Properties

Compound Namediphenoxymethyl butanoate
PubChem CID66798097
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Namediphenoxymethyl butanoate
SMILESCCCC(=O)OC(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C17H18O4/c1-2-9-16(18)21-17(19-14-10-5-3-6-11-14)20-15-12-7-4-8-13-15/h3-8,10-13,17H,2,9H2,1H3
InChIKeyFLSXCOJARYIRCB-UHFFFAOYSA-N
XLogP3.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

phenyl butanoate
CID 20354
alumane;phenyl butanoate
CID 174579212
phenyl butanoate;zirconium
CID 175596905
methane;1-phenylethyl butanoate
CID 175131064
butanoyloxy(triphenyl)phosphanium
CID 57167471
carbonochloridic acid;phenyl butanoate
CID 174739979
phenyl butanoate;phenyl propanoate
CID 139490117
1-phenylethyl butanoate;1-phenylethyl propanoate
CID 174922545
1-phenoxybutyl propanoate
CID 139884705
(2-phenoxyacetyl) butanoate
CID 91385395
azane;N,N-dimethylmethanamine;formic acid;phenyl butanoate
CID 174766179
CID 172745992
CID 172745992

Frequently Asked Questions

What is the IUPAC name of diphenoxymethyl butanoate?
The IUPAC name of diphenoxymethyl butanoate (CID 66798097) is diphenoxymethyl butanoate.
What is the SMILES notation for diphenoxymethyl butanoate?
The canonical SMILES for diphenoxymethyl butanoate is CCCC(=O)OC(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of diphenoxymethyl butanoate?
The InChIKey is FLSXCOJARYIRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-2-9-16(18)21-17(19-14-10-5-3-6-11-14)20-15-12-7-4-8-13-15/h3-8,10-13,17H,2,9H2,1H3.
What are the key properties of diphenoxymethyl butanoate?
diphenoxymethyl butanoate has a molecular weight of 286.33 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diphenoxymethyl butanoate is sourced from PubChem (CID 66798097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).