methyl 2-[3-[3-[2,2-bis(3-fluorophenyl)ethylamino]propoxy]phenyl]acetate

C26H27F2NO3 — CID 68993184

IUPACmethyl 2-[3-[3-[2,2-bis(3-fluorophenyl)ethylamino]propoxy]phenyl]acetate
SMILESCOC(=O)Cc1cccc(OCCCNCC(c2cccc(F)c2)c2cccc(F)c2)c1
InChIInChI=1S/C26H27F2NO3/c1-31-26(30)15-19-6-2-11-24(14-19)32-13-5-12-29-18-25(20-7-3-9-22(27)16-20)21-8-4-10-23(28)17-21/h2-4,6-11,14,16-17,25,29H,5,12-13,15,18H2,1H3
InChIKeyXWPDHVQCISQREX-UHFFFAOYSA-N
MW439.50 g/mol
LogP4.87
Rot. Bonds11

About methyl 2-[3-[3-[2,2-bis(3-fluorophenyl)ethylamino]propoxy]phenyl]acetate

methyl 2-[3-[3-[2,2-bis(3-fluorophenyl)ethylamino]propoxy]phenyl]acetate (PubChem CID 68993184) has the molecular formula C26H27F2NO3 and a molecular weight of 439.50 g/mol. Its IUPAC name is methyl 2-[3-[3-[2,2-bis(3-fluorophenyl)ethylamino]propoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[3-[2,2-bis(3-fluorophenyl)ethylamino]propoxy]phenyl]acetate
PubChem CID68993184
Molecular FormulaC26H27F2NO3
Molecular Weight439.50 g/mol
Exact Mass439.20
IUPAC Namemethyl 2-[3-[3-[2,2-bis(3-fluorophenyl)ethylamino]propoxy]phenyl]acetate
SMILESCOC(=O)Cc1cccc(OCCCNCC(c2cccc(F)c2)c2cccc(F)c2)c1
InChIInChI=1S/C26H27F2NO3/c1-31-26(30)15-19-6-2-11-24(14-19)32-13-5-12-29-18-25(20-7-3-9-22(27)16-20)21-8-4-10-23(28)17-21/h2-4,6-11,14,16-17,25,29H,5,12-13,15,18H2,1H3
InChIKeyXWPDHVQCISQREX-UHFFFAOYSA-N
XLogP4.87
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2-(3-fluorophenyl)-N-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]acetamide
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1-(3-fluorophenyl)-2-(3-phenylpropylamino)ethanol
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[3-[2,2-bis(3-fluorophenyl)ethylamino]propoxy]phenyl]acetate?
The IUPAC name of methyl 2-[3-[3-[2,2-bis(3-fluorophenyl)ethylamino]propoxy]phenyl]acetate (CID 68993184) is methyl 2-[3-[3-[2,2-bis(3-fluorophenyl)ethylamino]propoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[3-[2,2-bis(3-fluorophenyl)ethylamino]propoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[3-[2,2-bis(3-fluorophenyl)ethylamino]propoxy]phenyl]acetate is COC(=O)Cc1cccc(OCCCNCC(c2cccc(F)c2)c2cccc(F)c2)c1.
What is the InChIKey of methyl 2-[3-[3-[2,2-bis(3-fluorophenyl)ethylamino]propoxy]phenyl]acetate?
The InChIKey is XWPDHVQCISQREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2NO3/c1-31-26(30)15-19-6-2-11-24(14-19)32-13-5-12-29-18-25(20-7-3-9-22(27)16-20)21-8-4-10-23(28)17-21/h2-4,6-11,14,16-17,25,29H,5,12-13,15,18H2,1H3.
What are the key properties of methyl 2-[3-[3-[2,2-bis(3-fluorophenyl)ethylamino]propoxy]phenyl]acetate?
methyl 2-[3-[3-[2,2-bis(3-fluorophenyl)ethylamino]propoxy]phenyl]acetate has a molecular weight of 439.50 g/mol, XLogP of 4.87, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[3-[2,2-bis(3-fluorophenyl)ethylamino]propoxy]phenyl]acetate is sourced from PubChem (CID 68993184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).