methyl 3-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethoxy]benzoate

C18H18ClNO5 — CID 8806513

IUPACmethyl 3-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1cccc(OCC(=O)NCCOc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H18ClNO5/c1-23-18(22)13-3-2-4-16(11-13)25-12-17(21)20-9-10-24-15-7-5-14(19)6-8-15/h2-8,11H,9-10,12H2,1H3,(H,20,21)
InChIKeyIZDBLDQIXFMRBY-UHFFFAOYSA-N
MW363.80 g/mol
LogP2.70
Rot. Bonds8

About methyl 3-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethoxy]benzoate

methyl 3-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethoxy]benzoate (PubChem CID 8806513) has the molecular formula C18H18ClNO5 and a molecular weight of 363.80 g/mol. Its IUPAC name is methyl 3-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethoxy]benzoate
PubChem CID8806513
Molecular FormulaC18H18ClNO5
Molecular Weight363.80 g/mol
Exact Mass363.09
IUPAC Namemethyl 3-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1cccc(OCC(=O)NCCOc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H18ClNO5/c1-23-18(22)13-3-2-4-16(11-13)25-12-17(21)20-9-10-24-15-7-5-14(19)6-8-15/h2-8,11H,9-10,12H2,1H3,(H,20,21)
InChIKeyIZDBLDQIXFMRBY-UHFFFAOYSA-N
XLogP2.70
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 3-methylbenzoate
CID 9290573
N-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]-3-methoxybenzamide
CID 40718388
N-[2-(4-chloro-3-methylphenoxy)ethyl]-2-(4-chlorophenoxy)acetamide
CID 113102711
N-[2-(4-methoxyphenoxy)ethyl]-2-(3-methylphenoxy)acetamide
CID 8935101
N-[2-(3-methoxyphenoxy)ethyl]-2-(4-methylphenoxy)acetamide
CID 113099802
N-[2-(4-chlorophenoxy)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 9007896
2-(3,4-difluorophenoxy)-N-(2-phenoxyethyl)acetamide
CID 35057390
methyl 4-[2-[(4-chlorobenzoyl)amino]ethoxy]benzoate
CID 14097617
N-[2-(4-chlorophenoxy)ethyl]-3-(3-methoxyphenyl)propanamide
CID 34409690
2-(4-methoxyphenoxy)-N-(2-phenoxyethyl)acetamide
CID 2265793
N-[2-(4-methoxyphenoxy)ethyl]-2-phenoxyacetamide
CID 17468348
2-(4-chlorophenoxy)-N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]acetamide
CID 113101452

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethoxy]benzoate?
The IUPAC name of methyl 3-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethoxy]benzoate (CID 8806513) is methyl 3-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 3-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 3-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethoxy]benzoate is COC(=O)c1cccc(OCC(=O)NCCOc2ccc(Cl)cc2)c1.
What is the InChIKey of methyl 3-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethoxy]benzoate?
The InChIKey is IZDBLDQIXFMRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO5/c1-23-18(22)13-3-2-4-16(11-13)25-12-17(21)20-9-10-24-15-7-5-14(19)6-8-15/h2-8,11H,9-10,12H2,1H3,(H,20,21).
What are the key properties of methyl 3-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethoxy]benzoate?
methyl 3-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethoxy]benzoate has a molecular weight of 363.80 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethoxy]benzoate is sourced from PubChem (CID 8806513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).