[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenoxy)acetate

C20H22ClNO6 — CID 42969587

IUPAC[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenoxy)acetate
SMILESCCOc1ccc(OCC(=O)OC(C)C(=O)Nc2cc(Cl)ccc2OC)cc1
InChIInChI=1S/C20H22ClNO6/c1-4-26-15-6-8-16(9-7-15)27-12-19(23)28-13(2)20(24)22-17-11-14(21)5-10-18(17)25-3/h5-11,13H,4,12H2,1-3H3,(H,22,24)
InChIKeyRXSYZUDOHKUFAE-UHFFFAOYSA-N
MW407.85 g/mol
LogP3.70
Rot. Bonds9

About [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenoxy)acetate

[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenoxy)acetate (PubChem CID 42969587) has the molecular formula C20H22ClNO6 and a molecular weight of 407.85 g/mol. Its IUPAC name is [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenoxy)acetate.

Molecular Properties

Compound Name[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenoxy)acetate
PubChem CID42969587
Molecular FormulaC20H22ClNO6
Molecular Weight407.85 g/mol
Exact Mass407.11
IUPAC Name[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenoxy)acetate
SMILESCCOc1ccc(OCC(=O)OC(C)C(=O)Nc2cc(Cl)ccc2OC)cc1
InChIInChI=1S/C20H22ClNO6/c1-4-26-15-6-8-16(9-7-15)27-12-19(23)28-13(2)20(24)22-17-11-14(21)5-10-18(17)25-3/h5-11,13H,4,12H2,1-3H3,(H,22,24)
InChIKeyRXSYZUDOHKUFAE-UHFFFAOYSA-N
XLogP3.70
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenoxy)acetate
CID 7273832
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate
CID 7147098
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate
CID 7147758
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55929661
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 8708079
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate
CID 7950775
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8616935
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-ethoxyphenoxy)propanoate
CID 46789638
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791474
N-[1-(5-chloro-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 4798253
N-(5-chloro-2-ethoxyphenyl)-2-methoxypropanamide
CID 112685938
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[(4-ethoxyphenyl)methyl-methylamino]propanamide
CID 8024150

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenoxy)acetate?
The IUPAC name of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenoxy)acetate (CID 42969587) is [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenoxy)acetate.
What is the SMILES notation for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenoxy)acetate?
The canonical SMILES for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenoxy)acetate is CCOc1ccc(OCC(=O)OC(C)C(=O)Nc2cc(Cl)ccc2OC)cc1.
What is the InChIKey of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenoxy)acetate?
The InChIKey is RXSYZUDOHKUFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO6/c1-4-26-15-6-8-16(9-7-15)27-12-19(23)28-13(2)20(24)22-17-11-14(21)5-10-18(17)25-3/h5-11,13H,4,12H2,1-3H3,(H,22,24).
What are the key properties of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenoxy)acetate?
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenoxy)acetate has a molecular weight of 407.85 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenoxy)acetate is sourced from PubChem (CID 42969587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).