methyl 4-chloro-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]benzoate

C18H18ClNO4 — CID 8910012

IUPACmethyl 4-chloro-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)COc2ccc(C)c(C)c2)c1
InChIInChI=1S/C18H18ClNO4/c1-11-4-6-14(8-12(11)2)24-10-17(21)20-16-9-13(18(22)23-3)5-7-15(16)19/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeyYFLIHIUEWNEGBA-UHFFFAOYSA-N
MW347.80 g/mol
LogP3.76
Rot. Bonds5

About methyl 4-chloro-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]benzoate

methyl 4-chloro-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]benzoate (PubChem CID 8910012) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is methyl 4-chloro-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]benzoate
PubChem CID8910012
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Namemethyl 4-chloro-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)COc2ccc(C)c(C)c2)c1
InChIInChI=1S/C18H18ClNO4/c1-11-4-6-14(8-12(11)2)24-10-17(21)20-16-9-13(18(22)23-3)5-7-15(16)19/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeyYFLIHIUEWNEGBA-UHFFFAOYSA-N
XLogP3.76
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-methylbenzoate
CID 806985
methyl 4-chloro-3-[[2-(2,3-dimethylphenoxy)acetyl]amino]benzoate
CID 8909813
methyl 4-chloro-3-[2-(4-chloro-3-methylphenoxy)ethylcarbamoylamino]benzoate
CID 112976758
methyl 4-chloro-3-[[2-(2-methoxyethoxy)acetyl]amino]benzoate
CID 103606710
methyl 4-chloro-3-[(2-propan-2-yloxyacetyl)amino]benzoate
CID 112687194
methyl 4-[2-(3,4-dimethylanilino)-2-oxoethoxy]benzoate
CID 7128255
N-(4-chloro-2-methylphenyl)-2-(3,4-dimethylphenoxy)acetamide
CID 1122557
N-(3,5-dichlorophenyl)-2-(3,4-dimethylphenoxy)acetamide
CID 879851
N-(5-chloro-2-fluorophenyl)-2-(3,4-dimethylphenoxy)acetamide
CID 2554397
methyl 4-chloro-3-[(3,4-dimethylphenyl)methylamino]benzoate
CID 43784636
methyl 3-chloro-4-[2-(2,5-dichloroanilino)-2-oxoethoxy]benzoate
CID 55321046
methyl 3-[[2-(2-aminoethoxy)acetyl]amino]-4-chlorobenzoate
CID 79473643

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]benzoate (CID 8910012) is methyl 4-chloro-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)COc2ccc(C)c(C)c2)c1.
What is the InChIKey of methyl 4-chloro-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]benzoate?
The InChIKey is YFLIHIUEWNEGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4/c1-11-4-6-14(8-12(11)2)24-10-17(21)20-16-9-13(18(22)23-3)5-7-15(16)19/h4-9H,10H2,1-3H3,(H,20,21).
What are the key properties of methyl 4-chloro-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]benzoate?
methyl 4-chloro-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]benzoate has a molecular weight of 347.80 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 8910012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).