methyl 3-[(4-fluorophenoxy)-phenylmethoxy]benzoate

C21H17FO4 — CID 90870762

IUPACmethyl 3-[(4-fluorophenoxy)-phenylmethoxy]benzoate
SMILESCOC(=O)c1cccc(OC(Oc2ccc(F)cc2)c2ccccc2)c1
InChIInChI=1S/C21H17FO4/c1-24-20(23)16-8-5-9-19(14-16)26-21(15-6-3-2-4-7-15)25-18-12-10-17(22)11-13-18/h2-14,21H,1H3
InChIKeyMPDBXIYRUZWROQ-UHFFFAOYSA-N
MW352.36 g/mol
LogP4.77
Rot. Bonds6

About methyl 3-[(4-fluorophenoxy)-phenylmethoxy]benzoate

methyl 3-[(4-fluorophenoxy)-phenylmethoxy]benzoate (PubChem CID 90870762) has the molecular formula C21H17FO4 and a molecular weight of 352.36 g/mol. Its IUPAC name is methyl 3-[(4-fluorophenoxy)-phenylmethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-fluorophenoxy)-phenylmethoxy]benzoate
PubChem CID90870762
Molecular FormulaC21H17FO4
Molecular Weight352.36 g/mol
Exact Mass352.11
IUPAC Namemethyl 3-[(4-fluorophenoxy)-phenylmethoxy]benzoate
SMILESCOC(=O)c1cccc(OC(Oc2ccc(F)cc2)c2ccccc2)c1
InChIInChI=1S/C21H17FO4/c1-24-20(23)16-8-5-9-19(14-16)26-21(15-6-3-2-4-7-15)25-18-12-10-17(22)11-13-18/h2-14,21H,1H3
InChIKeyMPDBXIYRUZWROQ-UHFFFAOYSA-N
XLogP4.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 54.77
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-fluorophenoxy)-phenylmethoxy]benzoate?
The IUPAC name of methyl 3-[(4-fluorophenoxy)-phenylmethoxy]benzoate (CID 90870762) is methyl 3-[(4-fluorophenoxy)-phenylmethoxy]benzoate.
What is the SMILES notation for methyl 3-[(4-fluorophenoxy)-phenylmethoxy]benzoate?
The canonical SMILES for methyl 3-[(4-fluorophenoxy)-phenylmethoxy]benzoate is COC(=O)c1cccc(OC(Oc2ccc(F)cc2)c2ccccc2)c1.
What is the InChIKey of methyl 3-[(4-fluorophenoxy)-phenylmethoxy]benzoate?
The InChIKey is MPDBXIYRUZWROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FO4/c1-24-20(23)16-8-5-9-19(14-16)26-21(15-6-3-2-4-7-15)25-18-12-10-17(22)11-13-18/h2-14,21H,1H3.
What are the key properties of methyl 3-[(4-fluorophenoxy)-phenylmethoxy]benzoate?
methyl 3-[(4-fluorophenoxy)-phenylmethoxy]benzoate has a molecular weight of 352.36 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-fluorophenoxy)-phenylmethoxy]benzoate is sourced from PubChem (CID 90870762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).