[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-methyl-3-(propanoylamino)benzoate

C19H17Cl2NO4 — CID 1218286

IUPAC[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-methyl-3-(propanoylamino)benzoate
SMILESCCC(=O)Nc1cc(C(=O)OCC(=O)c2ccc(Cl)cc2Cl)ccc1C
InChIInChI=1S/C19H17Cl2NO4/c1-3-18(24)22-16-8-12(5-4-11(16)2)19(25)26-10-17(23)14-7-6-13(20)9-15(14)21/h4-9H,3,10H2,1-2H3,(H,22,24)
InChIKeyLXQIREZUCQDTCC-UHFFFAOYSA-N
MW394.25 g/mol
LogP4.69
Rot. Bonds6

About [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-methyl-3-(propanoylamino)benzoate

[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-methyl-3-(propanoylamino)benzoate (PubChem CID 1218286) has the molecular formula C19H17Cl2NO4 and a molecular weight of 394.25 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-methyl-3-(propanoylamino)benzoate.

Molecular Properties

Compound Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-methyl-3-(propanoylamino)benzoate
PubChem CID1218286
Molecular FormulaC19H17Cl2NO4
Molecular Weight394.25 g/mol
Exact Mass393.05
IUPAC Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-methyl-3-(propanoylamino)benzoate
SMILESCCC(=O)Nc1cc(C(=O)OCC(=O)c2ccc(Cl)cc2Cl)ccc1C
InChIInChI=1S/C19H17Cl2NO4/c1-3-18(24)22-16-8-12(5-4-11(16)2)19(25)26-10-17(23)14-7-6-13(20)9-15(14)21/h4-9H,3,10H2,1-2H3,(H,22,24)
InChIKeyLXQIREZUCQDTCC-UHFFFAOYSA-N
XLogP4.69
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.25
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-methyl-3-(propanoylamino)benzoate?
The IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-methyl-3-(propanoylamino)benzoate (CID 1218286) is [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-methyl-3-(propanoylamino)benzoate.
What is the SMILES notation for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-methyl-3-(propanoylamino)benzoate?
The canonical SMILES for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-methyl-3-(propanoylamino)benzoate is CCC(=O)Nc1cc(C(=O)OCC(=O)c2ccc(Cl)cc2Cl)ccc1C.
What is the InChIKey of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-methyl-3-(propanoylamino)benzoate?
The InChIKey is LXQIREZUCQDTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO4/c1-3-18(24)22-16-8-12(5-4-11(16)2)19(25)26-10-17(23)14-7-6-13(20)9-15(14)21/h4-9H,3,10H2,1-2H3,(H,22,24).
What are the key properties of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-methyl-3-(propanoylamino)benzoate?
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-methyl-3-(propanoylamino)benzoate has a molecular weight of 394.25 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-methyl-3-(propanoylamino)benzoate is sourced from PubChem (CID 1218286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).