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

C20H22ClNO4 — CID 21367909

IUPACmethyl 3-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)C(C)Oc2cc(C)c(Cl)c(C)c2)c1C
InChIInChI=1S/C20H22ClNO4/c1-11-9-15(10-12(2)18(11)21)26-14(4)19(23)22-17-8-6-7-16(13(17)3)20(24)25-5/h6-10,14H,1-5H3,(H,22,23)
InChIKeyFLMSPXRBGFWHSI-UHFFFAOYSA-N
MW375.85 g/mol
LogP4.46
Rot. Bonds5

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

methyl 3-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-2-methylbenzoate (PubChem CID 21367909) has the molecular formula C20H22ClNO4 and a molecular weight of 375.85 g/mol. Its IUPAC name is methyl 3-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-2-methylbenzoate
PubChem CID21367909
Molecular FormulaC20H22ClNO4
Molecular Weight375.85 g/mol
Exact Mass375.12
IUPAC Namemethyl 3-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)C(C)Oc2cc(C)c(Cl)c(C)c2)c1C
InChIInChI=1S/C20H22ClNO4/c1-11-9-15(10-12(2)18(11)21)26-14(4)19(23)22-17-8-6-7-16(13(17)3)20(24)25-5/h6-10,14H,1-5H3,(H,22,23)
InChIKeyFLMSPXRBGFWHSI-UHFFFAOYSA-N
XLogP4.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.85
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-methyl-3-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]benzoate
CID 26076182
2-(4-chloro-3,5-dimethylphenoxy)-N-(2-methylphenyl)propanamide
CID 19191588
ethyl 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate
CID 2969501
2-(4-chloro-3,5-dimethylphenoxy)-N-(2-methylsulfanylphenyl)propanamide
CID 21173368
3-[2-(4-chloro-3-methylphenoxy)propanoylamino]-2-methylbenzamide
CID 53288807
methyl 3-[[(2R)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]benzoate
CID 1177997
methyl 3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-2-methylbenzoate
CID 9349582
methyl 3-(2-chloropropanoylamino)-2-methylbenzoate
CID 43699222
methyl 2-[[(2S)-2-(3,5-dimethylphenoxy)propanoyl]amino]benzoate
CID 962200
methyl 4-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate
CID 19191615
2-(4-chloro-3,5-dimethylphenoxy)-N-quinolin-8-ylpropanamide
CID 20895141
methyl 3-[[(2R)-2-aminopropanoyl]amino]-2-methylbenzoate
CID 54996081

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-2-methylbenzoate?
The IUPAC name of methyl 3-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-2-methylbenzoate (CID 21367909) is methyl 3-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-2-methylbenzoate is COC(=O)c1cccc(NC(=O)C(C)Oc2cc(C)c(Cl)c(C)c2)c1C.
What is the InChIKey of methyl 3-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-2-methylbenzoate?
The InChIKey is FLMSPXRBGFWHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO4/c1-11-9-15(10-12(2)18(11)21)26-14(4)19(23)22-17-8-6-7-16(13(17)3)20(24)25-5/h6-10,14H,1-5H3,(H,22,23).
What are the key properties of methyl 3-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-2-methylbenzoate?
methyl 3-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-2-methylbenzoate has a molecular weight of 375.85 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-2-methylbenzoate is sourced from PubChem (CID 21367909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).