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

C20H22ClNO4 — CID 132656492

IUPACethyl 3-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(NC(=O)C(C)Oc2ccc(Cl)c(C)c2)c1
InChIInChI=1S/C20H22ClNO4/c1-5-25-20(24)15-7-6-12(2)18(11-15)22-19(23)14(4)26-16-8-9-17(21)13(3)10-16/h6-11,14H,5H2,1-4H3,(H,22,23)
InChIKeyNTAIFFFNMNZWPL-UHFFFAOYSA-N
MW375.85 g/mol
LogP4.54
Rot. Bonds6

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

ethyl 3-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4-methylbenzoate (PubChem CID 132656492) has the molecular formula C20H22ClNO4 and a molecular weight of 375.85 g/mol. Its IUPAC name is ethyl 3-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4-methylbenzoate
PubChem CID132656492
Molecular FormulaC20H22ClNO4
Molecular Weight375.85 g/mol
Exact Mass375.12
IUPAC Nameethyl 3-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(NC(=O)C(C)Oc2ccc(Cl)c(C)c2)c1
InChIInChI=1S/C20H22ClNO4/c1-5-25-20(24)15-7-6-12(2)18(11-15)22-19(23)14(4)26-16-8-9-17(21)13(3)10-16/h6-11,14H,5H2,1-4H3,(H,22,23)
InChIKeyNTAIFFFNMNZWPL-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

(2S)-2-(4-chloro-3-methylphenoxy)-N-(5-chloro-2-methylphenyl)propanamide
CID 95077371
ethyl 4-methyl-3-[[(2R)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanoyl]amino]benzoate
CID 100769371
ethyl 3-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]oxybenzoate
CID 8890418
ethyl 3-[[(2S)-2-(2-ethylphenoxy)propanoyl]amino]-4-methylbenzoate
CID 92646434
ethyl 4-[[(2S)-2-(3,4-dimethylphenoxy)propanoyl]amino]benzoate
CID 889850
ethyl 3-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-4-methylbenzoate
CID 30397857
2-methylpropyl 4-[2-(4-chloro-3-methylphenoxy)propanoylamino]benzoate
CID 53265937
ethyl 4-chloro-3-[[3-(2-chloro-5-ethoxycarbonylanilino)-2-methyl-3-oxopropanoyl]amino]benzoate
CID 20719550
ethyl 2-chloro-5-[2-(3,4-dimethylphenoxy)propanoylamino]benzoate
CID 132656487
methyl 3-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]-4-methylbenzoate
CID 25496543
(2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(4-chloro-3-methylphenoxy)propanamide
CID 7542731
3-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4-methoxy-N-methylbenzamide
CID 87025364

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4-methylbenzoate?
The IUPAC name of ethyl 3-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4-methylbenzoate (CID 132656492) is ethyl 3-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4-methylbenzoate.
What is the SMILES notation for ethyl 3-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4-methylbenzoate?
The canonical SMILES for ethyl 3-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4-methylbenzoate is CCOC(=O)c1ccc(C)c(NC(=O)C(C)Oc2ccc(Cl)c(C)c2)c1.
What is the InChIKey of ethyl 3-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4-methylbenzoate?
The InChIKey is NTAIFFFNMNZWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO4/c1-5-25-20(24)15-7-6-12(2)18(11-15)22-19(23)14(4)26-16-8-9-17(21)13(3)10-16/h6-11,14H,5H2,1-4H3,(H,22,23).
What are the key properties of ethyl 3-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4-methylbenzoate?
ethyl 3-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4-methylbenzoate 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 3-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4-methylbenzoate is sourced from PubChem (CID 132656492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).