[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(4-chlorophenyl)methoxy]benzoate

C21H22ClNO5 — CID 3704430

IUPAC[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(4-chlorophenyl)methoxy]benzoate
SMILESO=C(COC(=O)c1ccccc1OCc1ccc(Cl)cc1)NCC1CCCO1
InChIInChI=1S/C21H22ClNO5/c22-16-9-7-15(8-10-16)13-27-19-6-2-1-5-18(19)21(25)28-14-20(24)23-12-17-4-3-11-26-17/h1-2,5-10,17H,3-4,11-14H2,(H,23,24)
InChIKeyGBYNVCCXZOMNHV-UHFFFAOYSA-N
MW403.86 g/mol
LogP3.37
Rot. Bonds8

About [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(4-chlorophenyl)methoxy]benzoate

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(4-chlorophenyl)methoxy]benzoate (PubChem CID 3704430) 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-[(4-chlorophenyl)methoxy]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(4-chlorophenyl)methoxy]benzoate
PubChem CID3704430
Molecular FormulaC21H22ClNO5
Molecular Weight403.86 g/mol
Exact Mass403.12
IUPAC Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(4-chlorophenyl)methoxy]benzoate
SMILESO=C(COC(=O)c1ccccc1OCc1ccc(Cl)cc1)NCC1CCCO1
InChIInChI=1S/C21H22ClNO5/c22-16-9-7-15(8-10-16)13-27-19-6-2-1-5-18(19)21(25)28-14-20(24)23-12-17-4-3-11-26-17/h1-2,5-10,17H,3-4,11-14H2,(H,23,24)
InChIKeyGBYNVCCXZOMNHV-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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Related Compounds

(2-Amino-2-oxoethyl) 2-[(4-chlorophenyl)methoxy]benzoate
CID 2391541
[2-(Cyclohexylmethylamino)-2-oxoethyl] 2-ethoxybenzoate
CID 2636785
[1-(Cyclopropylamino)-1-oxopropan-2-yl] 2-phenoxybenzoate
CID 4877306
Methyl 2-[2-(cyclohexylamino)-2-oxoethoxy]benzoate
CID 891719
[2-[2-(4-Methoxyphenyl)ethylamino]-2-oxoethyl] 2-ethoxybenzoate
CID 2344906
2H-Chromene-3-carboxylic acid 1-[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-ethyl ester
CID 3230492
[2-[(2-Methoxybenzoyl)amino]-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 16275347
[2-[2-[[2-(5-Chloro-2-methoxybenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 24677734
(2-Morpholin-4-yl-2-oxoethyl) 2-[(4-chlorophenyl)methoxy]benzoate
CID 2433973
(2-Morpholin-4-yl-2-oxoethyl) 2-[(2-chlorophenyl)methoxy]benzoate
CID 2434745
[2-(Cyclopropylamino)-2-oxoethyl] 2-phenoxybenzoate
CID 2553980
[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-methoxybenzoate
CID 3462492

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(4-chlorophenyl)methoxy]benzoate?
The IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(4-chlorophenyl)methoxy]benzoate (CID 3704430) is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(4-chlorophenyl)methoxy]benzoate.
What is the SMILES notation for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(4-chlorophenyl)methoxy]benzoate?
The canonical SMILES for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(4-chlorophenyl)methoxy]benzoate is O=C(COC(=O)c1ccccc1OCc1ccc(Cl)cc1)NCC1CCCO1.
What is the InChIKey of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(4-chlorophenyl)methoxy]benzoate?
The InChIKey is GBYNVCCXZOMNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO5/c22-16-9-7-15(8-10-16)13-27-19-6-2-1-5-18(19)21(25)28-14-20(24)23-12-17-4-3-11-26-17/h1-2,5-10,17H,3-4,11-14H2,(H,23,24).
What are the key properties of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(4-chlorophenyl)methoxy]benzoate?
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(4-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-[(4-chlorophenyl)methoxy]benzoate is sourced from PubChem (CID 3704430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).