[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate

C23H28FNO5 — CID 29201029

IUPAC[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate
SMILESCCOc1cc(C(=O)OCC(=O)NCCc2ccc(F)cc2)ccc1OCC(C)C
InChIInChI=1S/C23H28FNO5/c1-4-28-21-13-18(7-10-20(21)29-14-16(2)3)23(27)30-15-22(26)25-12-11-17-5-8-19(24)9-6-17/h5-10,13,16H,4,11-12,14-15H2,1-3H3,(H,25,26)
InChIKeyJOWQKHAALNYBBD-UHFFFAOYSA-N
MW417.48 g/mol
LogP3.77
Rot. Bonds11

About [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate

[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate (PubChem CID 29201029) has the molecular formula C23H28FNO5 and a molecular weight of 417.48 g/mol. Its IUPAC name is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate
PubChem CID29201029
Molecular FormulaC23H28FNO5
Molecular Weight417.48 g/mol
Exact Mass417.20
IUPAC Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate
SMILESCCOc1cc(C(=O)OCC(=O)NCCc2ccc(F)cc2)ccc1OCC(C)C
InChIInChI=1S/C23H28FNO5/c1-4-28-21-13-18(7-10-20(21)29-14-16(2)3)23(27)30-15-22(26)25-12-11-17-5-8-19(24)9-6-17/h5-10,13,16H,4,11-12,14-15H2,1-3H3,(H,25,26)
InChIKeyJOWQKHAALNYBBD-UHFFFAOYSA-N
XLogP3.77
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561758
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501403
[2-(carbamoylamino)-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 2535390
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 2646544
(2-amino-2-oxoethyl) 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 2535405
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 8952991
[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3-methoxy-4-propoxybenzoate
CID 24685903
2-methylpropyl 3,4-diethoxybenzoate
CID 82186382
[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2-ethoxybenzoate
CID 7758203
4-ethoxy-N-[2-(4-fluorophenyl)ethyl]-3-methoxybenzamide
CID 9391807
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-tert-butylbenzoate
CID 7500839
[2-oxo-2-(2-phenylethylamino)ethyl] 4-(2-methylpropoxy)benzoate
CID 2680578

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate?
The IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate (CID 29201029) is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate.
What is the SMILES notation for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate?
The canonical SMILES for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate is CCOc1cc(C(=O)OCC(=O)NCCc2ccc(F)cc2)ccc1OCC(C)C.
What is the InChIKey of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate?
The InChIKey is JOWQKHAALNYBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO5/c1-4-28-21-13-18(7-10-20(21)29-14-16(2)3)23(27)30-15-22(26)25-12-11-17-5-8-19(24)9-6-17/h5-10,13,16H,4,11-12,14-15H2,1-3H3,(H,25,26).
What are the key properties of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate?
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate has a molecular weight of 417.48 g/mol, XLogP of 3.77, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 29201029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).