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

C19H17Cl2NO4 — CID 3976031

IUPAC[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(2-methylpropanoylamino)benzoate
SMILESCC(C)C(=O)Nc1ccccc1C(=O)OCC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H17Cl2NO4/c1-11(2)18(24)22-16-6-4-3-5-13(16)19(25)26-10-17(23)12-7-8-14(20)15(21)9-12/h3-9,11H,10H2,1-2H3,(H,22,24)
InChIKeyOPFAXSDVXVTLJW-UHFFFAOYSA-N
MW394.25 g/mol
LogP4.63
Rot. Bonds6

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

[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(2-methylpropanoylamino)benzoate (PubChem CID 3976031) has the molecular formula C19H17Cl2NO4 and a molecular weight of 394.25 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(2-methylpropanoylamino)benzoate.

Molecular Properties

Compound Name[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(2-methylpropanoylamino)benzoate
PubChem CID3976031
Molecular FormulaC19H17Cl2NO4
Molecular Weight394.25 g/mol
Exact Mass393.05
IUPAC Name[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(2-methylpropanoylamino)benzoate
SMILESCC(C)C(=O)Nc1ccccc1C(=O)OCC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H17Cl2NO4/c1-11(2)18(24)22-16-6-4-3-5-13(16)19(25)26-10-17(23)12-7-8-14(20)15(21)9-12/h3-9,11H,10H2,1-2H3,(H,22,24)
InChIKeyOPFAXSDVXVTLJW-UHFFFAOYSA-N
XLogP4.63
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 ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-aminobenzoate
CID 15702453
[2-(2-chlorophenyl)-2-oxoethyl] 2-acetamidobenzoate
CID 2066331
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 9478342
[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 2,4-dichlorobenzoate
CID 9487871
[2-(4-methylphenyl)-2-oxoethyl] 2-acetamidobenzoate
CID 955166
naphthalen-1-ylmethyl 2-(2-methylpropanoylamino)benzoate
CID 926085
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
CID 55404987
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2336407
ethyl 2-[[(2S)-2-(2,4,5-trichlorophenoxy)propanoyl]amino]benzoate
CID 1019527
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)benzoate
CID 1332724
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2-methoxybenzoate
CID 7626940
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 2542848

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(2-methylpropanoylamino)benzoate?
The IUPAC name of [2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(2-methylpropanoylamino)benzoate (CID 3976031) is [2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(2-methylpropanoylamino)benzoate.
What is the SMILES notation for [2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(2-methylpropanoylamino)benzoate?
The canonical SMILES for [2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(2-methylpropanoylamino)benzoate is CC(C)C(=O)Nc1ccccc1C(=O)OCC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(2-methylpropanoylamino)benzoate?
The InChIKey is OPFAXSDVXVTLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO4/c1-11(2)18(24)22-16-6-4-3-5-13(16)19(25)26-10-17(23)12-7-8-14(20)15(21)9-12/h3-9,11H,10H2,1-2H3,(H,22,24).
What are the key properties of [2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(2-methylpropanoylamino)benzoate?
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(2-methylpropanoylamino)benzoate has a molecular weight of 394.25 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(2-methylpropanoylamino)benzoate is sourced from PubChem (CID 3976031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).