methyl 2-[acetyl-[2-(3,4-dichloroanilino)-2-oxoethyl]amino]benzoate

C18H16Cl2N2O4 — CID 113176174

IUPACmethyl 2-[acetyl-[2-(3,4-dichloroanilino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(C)=O
InChIInChI=1S/C18H16Cl2N2O4/c1-11(23)22(16-6-4-3-5-13(16)18(25)26-2)10-17(24)21-12-7-8-14(19)15(20)9-12/h3-9H,10H2,1-2H3,(H,21,24)
InChIKeyUPFUFBSAUIAQNX-UHFFFAOYSA-N
MW395.24 g/mol
LogP3.77
Rot. Bonds5

About methyl 2-[acetyl-[2-(3,4-dichloroanilino)-2-oxoethyl]amino]benzoate

methyl 2-[acetyl-[2-(3,4-dichloroanilino)-2-oxoethyl]amino]benzoate (PubChem CID 113176174) has the molecular formula C18H16Cl2N2O4 and a molecular weight of 395.24 g/mol. Its IUPAC name is methyl 2-[acetyl-[2-(3,4-dichloroanilino)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[acetyl-[2-(3,4-dichloroanilino)-2-oxoethyl]amino]benzoate
PubChem CID113176174
Molecular FormulaC18H16Cl2N2O4
Molecular Weight395.24 g/mol
Exact Mass394.05
IUPAC Namemethyl 2-[acetyl-[2-(3,4-dichloroanilino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(C)=O
InChIInChI=1S/C18H16Cl2N2O4/c1-11(23)22(16-6-4-3-5-13(16)18(25)26-2)10-17(24)21-12-7-8-14(19)15(20)9-12/h3-9H,10H2,1-2H3,(H,21,24)
InChIKeyUPFUFBSAUIAQNX-UHFFFAOYSA-N
XLogP3.77
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.24
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(N-acetyl-2-fluoroanilino)-N-(3,4-dichlorophenyl)acetamide
CID 113170882
methyl 2-[acetyl-[2-(4-fluoroanilino)-2-oxoethyl]amino]benzoate
CID 113176131
methyl 2-[acetyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]benzoate
CID 113176144
methyl 2-[acetyl-[2-(4-cyanoanilino)-2-oxoethyl]amino]benzoate
CID 113176183
methyl 2-[acetyl-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]amino]benzoate
CID 113176142
N-(4-acetamidophenyl)-2-(N-acetyl-2-chloroanilino)acetamide
CID 113171239
methyl 2-[[3-(4-acetamidoanilino)-3-oxopropyl]-acetylamino]benzoate
CID 113131308
methyl 2-[acetyl-[2-(2-fluoroanilino)-2-oxoethyl]amino]benzoate
CID 113176130
ethyl 2-[acetyl-[2-(3-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate
CID 113180608
methyl 2-[acetyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]benzoate
CID 113176114
2-(N-acetyl-2,6-dimethylanilino)-N-(3,4-dichlorophenyl)acetamide
CID 113168799
methyl 3-[acetyl-[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-4-chlorobenzoate
CID 113176577

Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyl-[2-(3,4-dichloroanilino)-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 2-[acetyl-[2-(3,4-dichloroanilino)-2-oxoethyl]amino]benzoate (CID 113176174) is methyl 2-[acetyl-[2-(3,4-dichloroanilino)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 2-[acetyl-[2-(3,4-dichloroanilino)-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 2-[acetyl-[2-(3,4-dichloroanilino)-2-oxoethyl]amino]benzoate is COC(=O)c1ccccc1N(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(C)=O.
What is the InChIKey of methyl 2-[acetyl-[2-(3,4-dichloroanilino)-2-oxoethyl]amino]benzoate?
The InChIKey is UPFUFBSAUIAQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O4/c1-11(23)22(16-6-4-3-5-13(16)18(25)26-2)10-17(24)21-12-7-8-14(19)15(20)9-12/h3-9H,10H2,1-2H3,(H,21,24).
What are the key properties of methyl 2-[acetyl-[2-(3,4-dichloroanilino)-2-oxoethyl]amino]benzoate?
methyl 2-[acetyl-[2-(3,4-dichloroanilino)-2-oxoethyl]amino]benzoate has a molecular weight of 395.24 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyl-[2-(3,4-dichloroanilino)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 113176174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).