methyl 3-[[2-(2,5-dichlorophenoxy)acetyl]amino]benzoate

C16H13Cl2NO4 — CID 986307

IUPACmethyl 3-[[2-(2,5-dichlorophenoxy)acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)COc2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C16H13Cl2NO4/c1-22-16(21)10-3-2-4-12(7-10)19-15(20)9-23-14-8-11(17)5-6-13(14)18/h2-8H,9H2,1H3,(H,19,20)
InChIKeyXBKPCOBXSBXESK-UHFFFAOYSA-N
MW354.19 g/mol
LogP3.80
Rot. Bonds5

About methyl 3-[[2-(2,5-dichlorophenoxy)acetyl]amino]benzoate

methyl 3-[[2-(2,5-dichlorophenoxy)acetyl]amino]benzoate (PubChem CID 986307) has the molecular formula C16H13Cl2NO4 and a molecular weight of 354.19 g/mol. Its IUPAC name is methyl 3-[[2-(2,5-dichlorophenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(2,5-dichlorophenoxy)acetyl]amino]benzoate
PubChem CID986307
Molecular FormulaC16H13Cl2NO4
Molecular Weight354.19 g/mol
Exact Mass353.02
IUPAC Namemethyl 3-[[2-(2,5-dichlorophenoxy)acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)COc2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C16H13Cl2NO4/c1-22-16(21)10-3-2-4-12(7-10)19-15(20)9-23-14-8-11(17)5-6-13(14)18/h2-8H,9H2,1H3,(H,19,20)
InChIKeyXBKPCOBXSBXESK-UHFFFAOYSA-N
XLogP3.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

compound 5 (PMID: 29579323)
CID 2264067
3,6-dichloro-N-(4-ethoxyphenyl)-2-methoxybenzamide
CID 707492
Methyl 3-[2-(2-chlorophenoxy)acetylamino]-4-(4-methylpiperazinyl)benzoate
CID 6456890
N-(3-chloro-4-methoxyphenyl)-4-oxo-4H-chromene-2-carboxamide
CID 887096
3-{[(2-Methylphenoxy)acetyl]amino}benzoic acid
CID 759347
2-[2-(2,4-Dichlorophenoxy)acetamido]benzoic acid
CID 919484
Propyl 3-{[(2-chlorophenoxy)acetyl]amino}benzoate
CID 1563240
2-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]benzoic acid
CID 11186257
2-[[2-(2,4,5-Trichlorophenoxy)acetyl]amino]benzoic acid
CID 11394724
ST4077068
CID 562801
3-(2-Phenoxyacetamido)benzoic acid
CID 309568
Ethyl 3-{[(2-chlorophenoxy)acetyl]amino}benzoate
CID 707265

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2,5-dichlorophenoxy)acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(2,5-dichlorophenoxy)acetyl]amino]benzoate (CID 986307) is methyl 3-[[2-(2,5-dichlorophenoxy)acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(2,5-dichlorophenoxy)acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(2,5-dichlorophenoxy)acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)COc2cc(Cl)ccc2Cl)c1.
What is the InChIKey of methyl 3-[[2-(2,5-dichlorophenoxy)acetyl]amino]benzoate?
The InChIKey is XBKPCOBXSBXESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO4/c1-22-16(21)10-3-2-4-12(7-10)19-15(20)9-23-14-8-11(17)5-6-13(14)18/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of methyl 3-[[2-(2,5-dichlorophenoxy)acetyl]amino]benzoate?
methyl 3-[[2-(2,5-dichlorophenoxy)acetyl]amino]benzoate has a molecular weight of 354.19 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2,5-dichlorophenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 986307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).