methyl 2-[[3-(2,6-dichloroanilino)-3-oxopropanoyl]amino]benzoate

C17H14Cl2N2O4 — CID 108956315

IUPACmethyl 2-[[3-(2,6-dichloroanilino)-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CC(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C17H14Cl2N2O4/c1-25-17(24)10-5-2-3-8-13(10)20-14(22)9-15(23)21-16-11(18)6-4-7-12(16)19/h2-8H,9H2,1H3,(H,20,22)(H,21,23)
InChIKeyKJUULVFLRQCKRR-UHFFFAOYSA-N
MW381.22 g/mol
LogP3.75
Rot. Bonds5

About methyl 2-[[3-(2,6-dichloroanilino)-3-oxopropanoyl]amino]benzoate

methyl 2-[[3-(2,6-dichloroanilino)-3-oxopropanoyl]amino]benzoate (PubChem CID 108956315) has the molecular formula C17H14Cl2N2O4 and a molecular weight of 381.22 g/mol. Its IUPAC name is methyl 2-[[3-(2,6-dichloroanilino)-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-(2,6-dichloroanilino)-3-oxopropanoyl]amino]benzoate
PubChem CID108956315
Molecular FormulaC17H14Cl2N2O4
Molecular Weight381.22 g/mol
Exact Mass380.03
IUPAC Namemethyl 2-[[3-(2,6-dichloroanilino)-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CC(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C17H14Cl2N2O4/c1-25-17(24)10-5-2-3-8-13(10)20-14(22)9-15(23)21-16-11(18)6-4-7-12(16)19/h2-8H,9H2,1H3,(H,20,22)(H,21,23)
InChIKeyKJUULVFLRQCKRR-UHFFFAOYSA-N
XLogP3.75
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.22
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-(2,6-dichloroanilino)-2-oxoethyl]amino]benzoate
CID 109010077
methyl 2-[[3-[2,6-di(propan-2-yl)anilino]-3-oxopropanoyl]amino]benzoate
CID 108956307
methyl 2-[[4-(2-chlorophenyl)-4-oxobutanoyl]amino]benzoate
CID 110424083
methyl 2-[3-(2-chloroanilino)propanoylamino]benzoate
CID 109037899
N-(3-chloro-2-methylphenyl)-N'-(2,6-dichlorophenyl)propanediamide
CID 108955128
methyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]benzoate
CID 2554185
N-(2-tert-butylphenyl)-N'-(2,6-dichlorophenyl)propanediamide
CID 108954677
methyl 2-[[2-(3,4-dichlorophenyl)acetyl]amino]benzoate
CID 35727693
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 2501220
methyl 2-[(5-chloronaphthalene-1-carbonyl)amino]benzoate
CID 17102102
methyl 2-[[3-[2-(4-chlorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate
CID 108949851
methyl 2-[[3-(butan-2-ylamino)-3-oxopropanoyl]amino]benzoate
CID 108941876

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(2,6-dichloroanilino)-3-oxopropanoyl]amino]benzoate?
The IUPAC name of methyl 2-[[3-(2,6-dichloroanilino)-3-oxopropanoyl]amino]benzoate (CID 108956315) is methyl 2-[[3-(2,6-dichloroanilino)-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-(2,6-dichloroanilino)-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-(2,6-dichloroanilino)-3-oxopropanoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CC(=O)Nc1c(Cl)cccc1Cl.
What is the InChIKey of methyl 2-[[3-(2,6-dichloroanilino)-3-oxopropanoyl]amino]benzoate?
The InChIKey is KJUULVFLRQCKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O4/c1-25-17(24)10-5-2-3-8-13(10)20-14(22)9-15(23)21-16-11(18)6-4-7-12(16)19/h2-8H,9H2,1H3,(H,20,22)(H,21,23).
What are the key properties of methyl 2-[[3-(2,6-dichloroanilino)-3-oxopropanoyl]amino]benzoate?
methyl 2-[[3-(2,6-dichloroanilino)-3-oxopropanoyl]amino]benzoate has a molecular weight of 381.22 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(2,6-dichloroanilino)-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108956315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).