ethyl 3-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]oxybenzoate

C19H20ClNO4 — CID 8890418

IUPACethyl 3-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]oxybenzoate
SMILESCCOC(=O)c1cccc(O[C@@H](C)C(=O)Nc2cc(Cl)ccc2C)c1
InChIInChI=1S/C19H20ClNO4/c1-4-24-19(23)14-6-5-7-16(10-14)25-13(3)18(22)21-17-11-15(20)9-8-12(17)2/h5-11,13H,4H2,1-3H3,(H,21,22)/t13-/m0/s1
InChIKeyUXKMKWNRQIWBOC-ZDUSSCGKSA-N
MW361.83 g/mol
LogP4.23
Rot. Bonds6

About ethyl 3-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]oxybenzoate

ethyl 3-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]oxybenzoate (PubChem CID 8890418) has the molecular formula C19H20ClNO4 and a molecular weight of 361.83 g/mol. Its IUPAC name is ethyl 3-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]oxybenzoate.

Molecular Properties

Compound Nameethyl 3-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]oxybenzoate
PubChem CID8890418
Molecular FormulaC19H20ClNO4
Molecular Weight361.83 g/mol
Exact Mass361.11
IUPAC Nameethyl 3-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]oxybenzoate
SMILESCCOC(=O)c1cccc(O[C@@H](C)C(=O)Nc2cc(Cl)ccc2C)c1
InChIInChI=1S/C19H20ClNO4/c1-4-24-19(23)14-6-5-7-16(10-14)25-13(3)18(22)21-17-11-15(20)9-8-12(17)2/h5-11,13H,4H2,1-3H3,(H,21,22)/t13-/m0/s1
InChIKeyUXKMKWNRQIWBOC-ZDUSSCGKSA-N
XLogP4.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl]oxybenzoate
CID 8890406
ethyl 3-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]oxybenzoate
CID 7695121
ethyl 3-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4-methylbenzoate
CID 132656492
methyl 3-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]-4-methylbenzoate
CID 25496543
methyl 3-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxybenzoate
CID 26548597
ethyl 3-[2-(4-chloro-2-methylphenoxy)propanoylamino]benzoate
CID 2788090
(2R)-N-(5-chloro-2-methylphenyl)-2-(3,5-dimethylphenoxy)propanamide
CID 40742791
(2R)-N-(5-chloro-2-methylphenyl)-2-(4-methylphenoxy)propanamide
CID 837813
ethyl 3-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-4-methylbenzoate
CID 30397857
(2S)-2-(4-chloro-3-methylphenoxy)-N-(5-chloro-2-methylphenyl)propanamide
CID 95077371
(2S)-N-(5-chloro-2-methylphenyl)-2-(3,5-dimethoxyphenoxy)propanamide
CID 26564189
ethyl 3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]oxybenzoate
CID 78659294

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]oxybenzoate?
The IUPAC name of ethyl 3-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]oxybenzoate (CID 8890418) is ethyl 3-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]oxybenzoate.
What is the SMILES notation for ethyl 3-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]oxybenzoate?
The canonical SMILES for ethyl 3-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]oxybenzoate is CCOC(=O)c1cccc(O[C@@H](C)C(=O)Nc2cc(Cl)ccc2C)c1.
What is the InChIKey of ethyl 3-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]oxybenzoate?
The InChIKey is UXKMKWNRQIWBOC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20ClNO4/c1-4-24-19(23)14-6-5-7-16(10-14)25-13(3)18(22)21-17-11-15(20)9-8-12(17)2/h5-11,13H,4H2,1-3H3,(H,21,22)/t13-/m0/s1.
What are the key properties of ethyl 3-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]oxybenzoate?
ethyl 3-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]oxybenzoate has a molecular weight of 361.83 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]oxybenzoate is sourced from PubChem (CID 8890418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).