[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(2-chlorophenyl)methoxy]benzoate

C21H22ClNO5 — CID 4306106

IUPAC[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(2-chlorophenyl)methoxy]benzoate
SMILESO=C(COC(=O)c1ccccc1OCc1ccccc1Cl)NCC1CCCO1
InChIInChI=1S/C21H22ClNO5/c22-18-9-3-1-6-15(18)13-27-19-10-4-2-8-17(19)21(25)28-14-20(24)23-12-16-7-5-11-26-16/h1-4,6,8-10,16H,5,7,11-14H2,(H,23,24)
InChIKeyWJYYPFLLHIHTKM-UHFFFAOYSA-N
MW403.86 g/mol
LogP3.37
Rot. Bonds8

About [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(2-chlorophenyl)methoxy]benzoate

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(2-chlorophenyl)methoxy]benzoate (PubChem CID 4306106) has the molecular formula C21H22ClNO5 and a molecular weight of 403.86 g/mol. Its IUPAC name is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(2-chlorophenyl)methoxy]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(2-chlorophenyl)methoxy]benzoate
PubChem CID4306106
Molecular FormulaC21H22ClNO5
Molecular Weight403.86 g/mol
Exact Mass403.12
IUPAC Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(2-chlorophenyl)methoxy]benzoate
SMILESO=C(COC(=O)c1ccccc1OCc1ccccc1Cl)NCC1CCCO1
InChIInChI=1S/C21H22ClNO5/c22-18-9-3-1-6-15(18)13-27-19-10-4-2-8-17(19)21(25)28-14-20(24)23-12-16-7-5-11-26-16/h1-4,6,8-10,16H,5,7,11-14H2,(H,23,24)
InChIKeyWJYYPFLLHIHTKM-UHFFFAOYSA-N
XLogP3.37
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(2-chlorophenyl)methoxy]benzoate?
The IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(2-chlorophenyl)methoxy]benzoate (CID 4306106) is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(2-chlorophenyl)methoxy]benzoate.
What is the SMILES notation for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(2-chlorophenyl)methoxy]benzoate?
The canonical SMILES for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(2-chlorophenyl)methoxy]benzoate is O=C(COC(=O)c1ccccc1OCc1ccccc1Cl)NCC1CCCO1.
What is the InChIKey of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(2-chlorophenyl)methoxy]benzoate?
The InChIKey is WJYYPFLLHIHTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO5/c22-18-9-3-1-6-15(18)13-27-19-10-4-2-8-17(19)21(25)28-14-20(24)23-12-16-7-5-11-26-16/h1-4,6,8-10,16H,5,7,11-14H2,(H,23,24).
What are the key properties of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(2-chlorophenyl)methoxy]benzoate?
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(2-chlorophenyl)methoxy]benzoate has a molecular weight of 403.86 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(2-chlorophenyl)methoxy]benzoate is sourced from PubChem (CID 4306106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).