methyl 3-chloro-4-[2-(2,5-dichloroanilino)-2-oxoethoxy]benzoate

C16H12Cl3NO4 — CID 55321046

IUPACmethyl 3-chloro-4-[2-(2,5-dichloroanilino)-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)Nc2cc(Cl)ccc2Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl3NO4/c1-23-16(22)9-2-5-14(12(19)6-9)24-8-15(21)20-13-7-10(17)3-4-11(13)18/h2-7H,8H2,1H3,(H,20,21)
InChIKeyFCVWENOGFRVEEP-UHFFFAOYSA-N
MW388.63 g/mol
LogP4.45
Rot. Bonds5

About methyl 3-chloro-4-[2-(2,5-dichloroanilino)-2-oxoethoxy]benzoate

methyl 3-chloro-4-[2-(2,5-dichloroanilino)-2-oxoethoxy]benzoate (PubChem CID 55321046) has the molecular formula C16H12Cl3NO4 and a molecular weight of 388.63 g/mol. Its IUPAC name is methyl 3-chloro-4-[2-(2,5-dichloroanilino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[2-(2,5-dichloroanilino)-2-oxoethoxy]benzoate
PubChem CID55321046
Molecular FormulaC16H12Cl3NO4
Molecular Weight388.63 g/mol
Exact Mass386.98
IUPAC Namemethyl 3-chloro-4-[2-(2,5-dichloroanilino)-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)Nc2cc(Cl)ccc2Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl3NO4/c1-23-16(22)9-2-5-14(12(19)6-9)24-8-15(21)20-13-7-10(17)3-4-11(13)18/h2-7H,8H2,1H3,(H,20,21)
InChIKeyFCVWENOGFRVEEP-UHFFFAOYSA-N
XLogP4.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.63
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-chloro-4-[2-oxo-2-(2,4,5-trichloroanilino)ethoxy]benzoate
CID 55320888
dimethyl 2-[[2-(2,5-dichlorophenoxy)acetyl]amino]benzene-1,4-dicarboxylate
CID 4804810
N-(2,5-dichlorophenyl)-2-(2-methoxy-4-methylphenoxy)acetamide
CID 35987064
methyl 4-chloro-3-[[2-(2,3-dimethylphenoxy)acetyl]amino]benzoate
CID 8909813
methyl 4-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]benzoate
CID 17178356
N-(2-chlorophenyl)-2-(2,4-dichlorophenoxy)acetamide
CID 744320
2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-N-(2,5-dichlorophenyl)acetamide
CID 7936907
methyl 4-chloro-3-[[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]amino]benzoate
CID 18273621
methyl 3-[[2-(2,4-dichlorophenoxy)acetyl]amino]-2-methylbenzoate
CID 2208364
methyl 4-[[2-(2,5-dichloroanilino)-2-oxoethyl]amino]benzoate
CID 9083030
N-(5-chloro-2-methoxyphenyl)-2-(2-chlorophenoxy)acetamide
CID 870474
2-(2-acetamidophenoxy)-N-(2,5-dichlorophenyl)acetamide
CID 7867306

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[2-(2,5-dichloroanilino)-2-oxoethoxy]benzoate?
The IUPAC name of methyl 3-chloro-4-[2-(2,5-dichloroanilino)-2-oxoethoxy]benzoate (CID 55321046) is methyl 3-chloro-4-[2-(2,5-dichloroanilino)-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[2-(2,5-dichloroanilino)-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 3-chloro-4-[2-(2,5-dichloroanilino)-2-oxoethoxy]benzoate is COC(=O)c1ccc(OCC(=O)Nc2cc(Cl)ccc2Cl)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-[2-(2,5-dichloroanilino)-2-oxoethoxy]benzoate?
The InChIKey is FCVWENOGFRVEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl3NO4/c1-23-16(22)9-2-5-14(12(19)6-9)24-8-15(21)20-13-7-10(17)3-4-11(13)18/h2-7H,8H2,1H3,(H,20,21).
What are the key properties of methyl 3-chloro-4-[2-(2,5-dichloroanilino)-2-oxoethoxy]benzoate?
methyl 3-chloro-4-[2-(2,5-dichloroanilino)-2-oxoethoxy]benzoate has a molecular weight of 388.63 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[2-(2,5-dichloroanilino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 55321046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).