methyl 2-[[4-[2-[ethyl-[(2-fluorophenyl)methyl]amino]-2-oxoethoxy]phenoxy]methyl]benzoate

C26H26FNO5 — CID 68869777

IUPACmethyl 2-[[4-[2-[ethyl-[(2-fluorophenyl)methyl]amino]-2-oxoethoxy]phenoxy]methyl]benzoate
SMILESCCN(Cc1ccccc1F)C(=O)COc1ccc(OCc2ccccc2C(=O)OC)cc1
InChIInChI=1S/C26H26FNO5/c1-3-28(16-19-8-5-7-11-24(19)27)25(29)18-33-22-14-12-21(13-15-22)32-17-20-9-4-6-10-23(20)26(30)31-2/h4-15H,3,16-18H2,1-2H3
InChIKeyUPUHYMVXZLPWMH-UHFFFAOYSA-N
MW451.49 g/mol
LogP4.62
Rot. Bonds10

About methyl 2-[[4-[2-[ethyl-[(2-fluorophenyl)methyl]amino]-2-oxoethoxy]phenoxy]methyl]benzoate

methyl 2-[[4-[2-[ethyl-[(2-fluorophenyl)methyl]amino]-2-oxoethoxy]phenoxy]methyl]benzoate (PubChem CID 68869777) has the molecular formula C26H26FNO5 and a molecular weight of 451.49 g/mol. Its IUPAC name is methyl 2-[[4-[2-[ethyl-[(2-fluorophenyl)methyl]amino]-2-oxoethoxy]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[2-[ethyl-[(2-fluorophenyl)methyl]amino]-2-oxoethoxy]phenoxy]methyl]benzoate
PubChem CID68869777
Molecular FormulaC26H26FNO5
Molecular Weight451.49 g/mol
Exact Mass451.18
IUPAC Namemethyl 2-[[4-[2-[ethyl-[(2-fluorophenyl)methyl]amino]-2-oxoethoxy]phenoxy]methyl]benzoate
SMILESCCN(Cc1ccccc1F)C(=O)COc1ccc(OCc2ccccc2C(=O)OC)cc1
InChIInChI=1S/C26H26FNO5/c1-3-28(16-19-8-5-7-11-24(19)27)25(29)18-33-22-14-12-21(13-15-22)32-17-20-9-4-6-10-23(20)26(30)31-2/h4-15H,3,16-18H2,1-2H3
InChIKeyUPUHYMVXZLPWMH-UHFFFAOYSA-N
XLogP4.62
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[2-[ethyl-[(2-fluorophenyl)methyl]amino]-2-oxoethoxy]phenoxy]methyl]benzoate?
The IUPAC name of methyl 2-[[4-[2-[ethyl-[(2-fluorophenyl)methyl]amino]-2-oxoethoxy]phenoxy]methyl]benzoate (CID 68869777) is methyl 2-[[4-[2-[ethyl-[(2-fluorophenyl)methyl]amino]-2-oxoethoxy]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 2-[[4-[2-[ethyl-[(2-fluorophenyl)methyl]amino]-2-oxoethoxy]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 2-[[4-[2-[ethyl-[(2-fluorophenyl)methyl]amino]-2-oxoethoxy]phenoxy]methyl]benzoate is CCN(Cc1ccccc1F)C(=O)COc1ccc(OCc2ccccc2C(=O)OC)cc1.
What is the InChIKey of methyl 2-[[4-[2-[ethyl-[(2-fluorophenyl)methyl]amino]-2-oxoethoxy]phenoxy]methyl]benzoate?
The InChIKey is UPUHYMVXZLPWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO5/c1-3-28(16-19-8-5-7-11-24(19)27)25(29)18-33-22-14-12-21(13-15-22)32-17-20-9-4-6-10-23(20)26(30)31-2/h4-15H,3,16-18H2,1-2H3.
What are the key properties of methyl 2-[[4-[2-[ethyl-[(2-fluorophenyl)methyl]amino]-2-oxoethoxy]phenoxy]methyl]benzoate?
methyl 2-[[4-[2-[ethyl-[(2-fluorophenyl)methyl]amino]-2-oxoethoxy]phenoxy]methyl]benzoate has a molecular weight of 451.49 g/mol, XLogP of 4.62, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[2-[ethyl-[(2-fluorophenyl)methyl]amino]-2-oxoethoxy]phenoxy]methyl]benzoate is sourced from PubChem (CID 68869777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).