methyl 4-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate

C19H20ClNO4 — CID 19191615

IUPACmethyl 4-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(C)Oc2cc(C)c(Cl)c(C)c2)cc1
InChIInChI=1S/C19H20ClNO4/c1-11-9-16(10-12(2)17(11)20)25-13(3)18(22)21-15-7-5-14(6-8-15)19(23)24-4/h5-10,13H,1-4H3,(H,21,22)
InChIKeyUYYBKZCRWYOUGS-UHFFFAOYSA-N
MW361.83 g/mol
LogP4.15
Rot. Bonds5

About methyl 4-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate

methyl 4-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate (PubChem CID 19191615) has the molecular formula C19H20ClNO4 and a molecular weight of 361.83 g/mol. Its IUPAC name is methyl 4-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate
PubChem CID19191615
Molecular FormulaC19H20ClNO4
Molecular Weight361.83 g/mol
Exact Mass361.11
IUPAC Namemethyl 4-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(C)Oc2cc(C)c(Cl)c(C)c2)cc1
InChIInChI=1S/C19H20ClNO4/c1-11-9-16(10-12(2)17(11)20)25-13(3)18(22)21-15-7-5-14(6-8-15)19(23)24-4/h5-10,13H,1-4H3,(H,21,22)
InChIKeyUYYBKZCRWYOUGS-UHFFFAOYSA-N
XLogP4.15
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[2-(3,4-dimethylphenoxy)propanoylamino]benzoate
CID 53266248
2-(4-chloro-3,5-dimethylphenoxy)-N-(4-chlorophenyl)propanamide
CID 19191633
methyl 3-[[(2R)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]benzoate
CID 1177997
hexyl 4-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate
CID 19191626
methyl 4-[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]oxybenzoate
CID 7965103
methyl 4-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]benzoate
CID 723990
2-(4-chloro-3,5-dimethylphenoxy)-N-(4-sulfamoylphenyl)propanamide
CID 19191667
(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-(3,5-dimethylphenyl)propanamide
CID 734849
methyl 4-[2-(3-methoxyphenoxy)propanoylamino]benzoate
CID 19203887
2-(4-chloro-3,5-dimethylphenoxy)-N-(3-methylphenyl)propanamide
CID 21367472
methyl 4-[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl]oxybenzoate
CID 7667506
methyl 4-[2-(4-fluorophenoxy)propanoylamino]benzoate
CID 2934711

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate?
The IUPAC name of methyl 4-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate (CID 19191615) is methyl 4-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate.
What is the SMILES notation for methyl 4-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate?
The canonical SMILES for methyl 4-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate is COC(=O)c1ccc(NC(=O)C(C)Oc2cc(C)c(Cl)c(C)c2)cc1.
What is the InChIKey of methyl 4-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate?
The InChIKey is UYYBKZCRWYOUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO4/c1-11-9-16(10-12(2)17(11)20)25-13(3)18(22)21-15-7-5-14(6-8-15)19(23)24-4/h5-10,13H,1-4H3,(H,21,22).
What are the key properties of methyl 4-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate?
methyl 4-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate has a molecular weight of 361.83 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate is sourced from PubChem (CID 19191615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).