methyl 3-[3-(3,4-dichlorophenyl)propanoylamino]benzoate

C17H15Cl2NO3 — CID 100595486

IUPACmethyl 3-[3-(3,4-dichlorophenyl)propanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C17H15Cl2NO3/c1-23-17(22)12-3-2-4-13(10-12)20-16(21)8-6-11-5-7-14(18)15(19)9-11/h2-5,7,9-10H,6,8H2,1H3,(H,20,21)
InChIKeyLYYFYQAIQVZRKD-UHFFFAOYSA-N
MW352.22 g/mol
LogP4.35
Rot. Bonds5

About methyl 3-[3-(3,4-dichlorophenyl)propanoylamino]benzoate

methyl 3-[3-(3,4-dichlorophenyl)propanoylamino]benzoate (PubChem CID 100595486) has the molecular formula C17H15Cl2NO3 and a molecular weight of 352.22 g/mol. Its IUPAC name is methyl 3-[3-(3,4-dichlorophenyl)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(3,4-dichlorophenyl)propanoylamino]benzoate
PubChem CID100595486
Molecular FormulaC17H15Cl2NO3
Molecular Weight352.22 g/mol
Exact Mass351.04
IUPAC Namemethyl 3-[3-(3,4-dichlorophenyl)propanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C17H15Cl2NO3/c1-23-17(22)12-3-2-4-13(10-12)20-16(21)8-6-11-5-7-14(18)15(19)9-11/h2-5,7,9-10H,6,8H2,1H3,(H,20,21)
InChIKeyLYYFYQAIQVZRKD-UHFFFAOYSA-N
XLogP4.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.22
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-acetylphenyl)-3-(4-chlorophenyl)propanamide
CID 19220931
N-(3,4-dichlorophenyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 8759873
methyl 3-[[2-(3-chlorophenyl)acetyl]amino]benzoate
CID 62505130
methyl 3-[(2-hydroxyacetyl)amino]benzoate
CID 82113146
3-(3,4-dichlorophenyl)-N-(2,6-dimethylphenyl)propanamide
CID 100593249
methyl 3-[3-(2-chlorophenyl)sulfanylpropanoylamino]benzoate
CID 26240686
methyl 3-[3-(3-chloro-4-methylanilino)propanoylamino]benzoate
CID 109038691
methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate
CID 108952857
methyl 4-chloro-3-[[3-(3-chloroanilino)-3-oxopropyl]amino]benzoate
CID 109037981
methyl 3-(decanoylamino)benzoate
CID 142485980
methyl 3-[[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]methyl]benzoate
CID 9198110
methyl 3-[3-(2-pyridin-4-yl-1,3-thiazol-4-yl)propanoylamino]benzoate
CID 110330071

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(3,4-dichlorophenyl)propanoylamino]benzoate?
The IUPAC name of methyl 3-[3-(3,4-dichlorophenyl)propanoylamino]benzoate (CID 100595486) is methyl 3-[3-(3,4-dichlorophenyl)propanoylamino]benzoate.
What is the SMILES notation for methyl 3-[3-(3,4-dichlorophenyl)propanoylamino]benzoate?
The canonical SMILES for methyl 3-[3-(3,4-dichlorophenyl)propanoylamino]benzoate is COC(=O)c1cccc(NC(=O)CCc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of methyl 3-[3-(3,4-dichlorophenyl)propanoylamino]benzoate?
The InChIKey is LYYFYQAIQVZRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NO3/c1-23-17(22)12-3-2-4-13(10-12)20-16(21)8-6-11-5-7-14(18)15(19)9-11/h2-5,7,9-10H,6,8H2,1H3,(H,20,21).
What are the key properties of methyl 3-[3-(3,4-dichlorophenyl)propanoylamino]benzoate?
methyl 3-[3-(3,4-dichlorophenyl)propanoylamino]benzoate has a molecular weight of 352.22 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(3,4-dichlorophenyl)propanoylamino]benzoate is sourced from PubChem (CID 100595486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).