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

C20H22ClNO4 — CID 2969501

IUPACethyl 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C(C)Oc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C20H22ClNO4/c1-5-25-20(24)16-8-6-7-9-17(16)22-19(23)14(4)26-15-10-12(2)18(21)13(3)11-15/h6-11,14H,5H2,1-4H3,(H,22,23)
InChIKeyCZYICRHMGLPPLW-UHFFFAOYSA-N
MW375.85 g/mol
LogP4.54
Rot. Bonds6

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

ethyl 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate (PubChem CID 2969501) has the molecular formula C20H22ClNO4 and a molecular weight of 375.85 g/mol. Its IUPAC name is ethyl 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate
PubChem CID2969501
Molecular FormulaC20H22ClNO4
Molecular Weight375.85 g/mol
Exact Mass375.12
IUPAC Nameethyl 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C(C)Oc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C20H22ClNO4/c1-5-25-20(24)16-8-6-7-9-17(16)22-19(23)14(4)26-15-10-12(2)18(21)13(3)11-15/h6-11,14H,5H2,1-4H3,(H,22,23)
InChIKeyCZYICRHMGLPPLW-UHFFFAOYSA-N
XLogP4.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.85
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-(3,5-dimethylphenoxy)propanoylamino]benzoate
CID 17034409
2-(4-chloro-3,5-dimethylphenoxy)-N-(2-methylphenyl)propanamide
CID 19191588
ethyl 2-[[(2S)-2-(2,4,5-trichlorophenoxy)propanoyl]amino]benzoate
CID 1019527
ethyl 2-chloro-5-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]benzoate
CID 93487406
ethyl 2-chloro-4-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]benzoate
CID 99959076
methyl 3-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-2-methylbenzoate
CID 21367909
2-(4-chloro-3,5-dimethylphenoxy)-N-(2-methylsulfanylphenyl)propanamide
CID 21173368
ethyl 2-[[(2S)-2-(2-ethylphenoxy)propanoyl]amino]benzoate
CID 92685092
ethyl 2-[[(2S)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate
CID 93487292
ethyl 2-[[(2R)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate
CID 93487291
methyl 2-[[(2S)-2-(3,5-dimethylphenoxy)propanoyl]amino]benzoate
CID 962200
ethyl 2-[[(2S)-2-(3,5-dimethylphenoxy)butanoyl]amino]benzoate
CID 42083002

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate?
The IUPAC name of ethyl 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate (CID 2969501) is ethyl 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate.
What is the SMILES notation for ethyl 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate?
The canonical SMILES for ethyl 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate is CCOC(=O)c1ccccc1NC(=O)C(C)Oc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of ethyl 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate?
The InChIKey is CZYICRHMGLPPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO4/c1-5-25-20(24)16-8-6-7-9-17(16)22-19(23)14(4)26-15-10-12(2)18(21)13(3)11-15/h6-11,14H,5H2,1-4H3,(H,22,23).
What are the key properties of ethyl 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate?
ethyl 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate has a molecular weight of 375.85 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate is sourced from PubChem (CID 2969501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).