[4-[1-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]phenyl] 3-(2-fluorophenyl)propanoate

C23H28FNO5 — CID 67441080

IUPAC[4-[1-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]phenyl] 3-(2-fluorophenyl)propanoate
SMILESCC(C)(C)OC(=O)CNCC(O)c1ccc(OC(=O)CCc2ccccc2F)cc1
InChIInChI=1S/C23H28FNO5/c1-23(2,3)30-22(28)15-25-14-20(26)17-8-11-18(12-9-17)29-21(27)13-10-16-6-4-5-7-19(16)24/h4-9,11-12,20,25-26H,10,13-15H2,1-3H3
InChIKeyKQTNSSGTOCFQEP-UHFFFAOYSA-N
MW417.48 g/mol
LogP3.33
Rot. Bonds9

About [4-[1-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]phenyl] 3-(2-fluorophenyl)propanoate

[4-[1-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]phenyl] 3-(2-fluorophenyl)propanoate (PubChem CID 67441080) has the molecular formula C23H28FNO5 and a molecular weight of 417.48 g/mol. Its IUPAC name is [4-[1-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]phenyl] 3-(2-fluorophenyl)propanoate.

Molecular Properties

Compound Name[4-[1-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]phenyl] 3-(2-fluorophenyl)propanoate
PubChem CID67441080
Molecular FormulaC23H28FNO5
Molecular Weight417.48 g/mol
Exact Mass417.20
IUPAC Name[4-[1-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]phenyl] 3-(2-fluorophenyl)propanoate
SMILESCC(C)(C)OC(=O)CNCC(O)c1ccc(OC(=O)CCc2ccccc2F)cc1
InChIInChI=1S/C23H28FNO5/c1-23(2,3)30-22(28)15-25-14-20(26)17-8-11-18(12-9-17)29-21(27)13-10-16-6-4-5-7-19(16)24/h4-9,11-12,20,25-26H,10,13-15H2,1-3H3
InChIKeyKQTNSSGTOCFQEP-UHFFFAOYSA-N
XLogP3.33
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]phenyl] 2-(3,4-dimethoxyphenyl)acetate
CID 67439644
tert-butyl 2-[[2-(4-bromophenyl)-2-hydroxyethyl]amino]acetate
CID 101043581
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-(2-fluorophenyl)acetate
CID 67439101
tert-butyl 2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetate
CID 111785937
ethyl 2-[(2-hydroxy-2-phenylethyl)amino]acetate
CID 43393105
tert-butyl 2-[(2-hydroxyphenyl)methylamino]acetate
CID 78994150
ethyl 2-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]acetate
CID 54937977
trifluoro-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]boranuide
CID 167741397
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 3-cyclopentylpropanoate
CID 67439143
2-[(2-ethylphenyl)methylamino]-1-(4-fluorophenyl)ethanol
CID 64681384
2-(2,6-difluoroanilino)-1-(4-methoxyphenyl)ethanol
CID 60900221
3-(2-fluorophenyl)-N-(2-hydroxypropyl)propanamide
CID 110886726

Frequently Asked Questions

What is the IUPAC name of [4-[1-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]phenyl] 3-(2-fluorophenyl)propanoate?
The IUPAC name of [4-[1-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]phenyl] 3-(2-fluorophenyl)propanoate (CID 67441080) is [4-[1-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]phenyl] 3-(2-fluorophenyl)propanoate.
What is the SMILES notation for [4-[1-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]phenyl] 3-(2-fluorophenyl)propanoate?
The canonical SMILES for [4-[1-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]phenyl] 3-(2-fluorophenyl)propanoate is CC(C)(C)OC(=O)CNCC(O)c1ccc(OC(=O)CCc2ccccc2F)cc1.
What is the InChIKey of [4-[1-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]phenyl] 3-(2-fluorophenyl)propanoate?
The InChIKey is KQTNSSGTOCFQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO5/c1-23(2,3)30-22(28)15-25-14-20(26)17-8-11-18(12-9-17)29-21(27)13-10-16-6-4-5-7-19(16)24/h4-9,11-12,20,25-26H,10,13-15H2,1-3H3.
What are the key properties of [4-[1-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]phenyl] 3-(2-fluorophenyl)propanoate?
[4-[1-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]phenyl] 3-(2-fluorophenyl)propanoate has a molecular weight of 417.48 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]phenyl] 3-(2-fluorophenyl)propanoate is sourced from PubChem (CID 67441080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).