ethyl 3-[2-(4-chloro-2-methylphenoxy)propanoylamino]benzoate

C19H20ClNO4 — CID 2788090

IUPACethyl 3-[2-(4-chloro-2-methylphenoxy)propanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C(C)Oc2ccc(Cl)cc2C)c1
InChIInChI=1S/C19H20ClNO4/c1-4-24-19(23)14-6-5-7-16(11-14)21-18(22)13(3)25-17-9-8-15(20)10-12(17)2/h5-11,13H,4H2,1-3H3,(H,21,22)
InChIKeyLZXXIRZMSPNYAU-UHFFFAOYSA-N
MW361.83 g/mol
LogP4.23
Rot. Bonds6

About ethyl 3-[2-(4-chloro-2-methylphenoxy)propanoylamino]benzoate

ethyl 3-[2-(4-chloro-2-methylphenoxy)propanoylamino]benzoate (PubChem CID 2788090) has the molecular formula C19H20ClNO4 and a molecular weight of 361.83 g/mol. Its IUPAC name is ethyl 3-[2-(4-chloro-2-methylphenoxy)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-(4-chloro-2-methylphenoxy)propanoylamino]benzoate
PubChem CID2788090
Molecular FormulaC19H20ClNO4
Molecular Weight361.83 g/mol
Exact Mass361.11
IUPAC Nameethyl 3-[2-(4-chloro-2-methylphenoxy)propanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C(C)Oc2ccc(Cl)cc2C)c1
InChIInChI=1S/C19H20ClNO4/c1-4-24-19(23)14-6-5-7-16(11-14)21-18(22)13(3)25-17-9-8-15(20)10-12(17)2/h5-11,13H,4H2,1-3H3,(H,21,22)
InChIKeyLZXXIRZMSPNYAU-UHFFFAOYSA-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-[2-(2,4,5-trichlorophenoxy)propanoylamino]benzoate
CID 3272720
(2R)-2-(4-chloro-2-methylphenoxy)-N-(3-chlorophenyl)propanamide
CID 874173
ethyl 3-[[(2R)-2-(2,5-dimethylphenoxy)propanoyl]amino]benzoate
CID 95078439
(2R)-N-(3-bromophenyl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 1009322
N-(3-aminophenyl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 43079181
(2R)-2-(4-chloro-2-methylphenoxy)-N-phenylpropanamide
CID 723976
ethyl 3-[2-(2-cyanophenoxy)propanoylamino]benzoate
CID 46596294
ethyl 3-(2-methylpropanoylamino)benzoate
CID 836905
dimethyl 5-[2-(4-chloro-2-methylphenoxy)propanoylamino]benzene-1,3-dicarboxylate
CID 2862436
2-(4-chloro-2-methylphenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 3277013
3-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]-N-cyclopropylbenzamide
CID 30126849
ethyl 3-[[(2S)-2-chloropropanoyl]amino]benzoate
CID 92660255

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(4-chloro-2-methylphenoxy)propanoylamino]benzoate?
The IUPAC name of ethyl 3-[2-(4-chloro-2-methylphenoxy)propanoylamino]benzoate (CID 2788090) is ethyl 3-[2-(4-chloro-2-methylphenoxy)propanoylamino]benzoate.
What is the SMILES notation for ethyl 3-[2-(4-chloro-2-methylphenoxy)propanoylamino]benzoate?
The canonical SMILES for ethyl 3-[2-(4-chloro-2-methylphenoxy)propanoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)C(C)Oc2ccc(Cl)cc2C)c1.
What is the InChIKey of ethyl 3-[2-(4-chloro-2-methylphenoxy)propanoylamino]benzoate?
The InChIKey is LZXXIRZMSPNYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO4/c1-4-24-19(23)14-6-5-7-16(11-14)21-18(22)13(3)25-17-9-8-15(20)10-12(17)2/h5-11,13H,4H2,1-3H3,(H,21,22).
What are the key properties of ethyl 3-[2-(4-chloro-2-methylphenoxy)propanoylamino]benzoate?
ethyl 3-[2-(4-chloro-2-methylphenoxy)propanoylamino]benzoate 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-[2-(4-chloro-2-methylphenoxy)propanoylamino]benzoate is sourced from PubChem (CID 2788090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).