[2-(3,5-dichloroanilino)-2-oxoethyl] 2-benzylbenzoate

C22H17Cl2NO3 — CID 2334993

IUPAC[2-(3,5-dichloroanilino)-2-oxoethyl] 2-benzylbenzoate
SMILESO=C(COC(=O)c1ccccc1Cc1ccccc1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H17Cl2NO3/c23-17-11-18(24)13-19(12-17)25-21(26)14-28-22(27)20-9-5-4-8-16(20)10-15-6-2-1-3-7-15/h1-9,11-13H,10,14H2,(H,25,26)
InChIKeyUHPFXOYIKJJZCL-UHFFFAOYSA-N
MW414.29 g/mol
LogP5.38
Rot. Bonds6

About [2-(3,5-dichloroanilino)-2-oxoethyl] 2-benzylbenzoate

[2-(3,5-dichloroanilino)-2-oxoethyl] 2-benzylbenzoate (PubChem CID 2334993) has the molecular formula C22H17Cl2NO3 and a molecular weight of 414.29 g/mol. Its IUPAC name is [2-(3,5-dichloroanilino)-2-oxoethyl] 2-benzylbenzoate.

Molecular Properties

Compound Name[2-(3,5-dichloroanilino)-2-oxoethyl] 2-benzylbenzoate
PubChem CID2334993
Molecular FormulaC22H17Cl2NO3
Molecular Weight414.29 g/mol
Exact Mass413.06
IUPAC Name[2-(3,5-dichloroanilino)-2-oxoethyl] 2-benzylbenzoate
SMILESO=C(COC(=O)c1ccccc1Cc1ccccc1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H17Cl2NO3/c23-17-11-18(24)13-19(12-17)25-21(26)14-28-22(27)20-9-5-4-8-16(20)10-15-6-2-1-3-7-15/h1-9,11-13H,10,14H2,(H,25,26)
InChIKeyUHPFXOYIKJJZCL-UHFFFAOYSA-N
XLogP5.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.29
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3,4-dimethylanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2338198
[2-(4-methoxyanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2334495
[2-(3-methoxyanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2337004
[2-(methylamino)-2-oxoethyl] 2-benzylbenzoate
CID 18074052
[2-(4-butylanilino)-2-oxoethyl] 2-benzylbenzoate
CID 7809575
[2-(2-methylanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2715820
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-benzylbenzoate
CID 40717948
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2335829
[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-benzylbenzoate
CID 3654824
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2715818
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-benzylbenzoate
CID 7809595
[2-(4-ethylanilino)-2-oxoethyl] 2-(2-phenylethyl)benzoate
CID 23825338

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dichloroanilino)-2-oxoethyl] 2-benzylbenzoate?
The IUPAC name of [2-(3,5-dichloroanilino)-2-oxoethyl] 2-benzylbenzoate (CID 2334993) is [2-(3,5-dichloroanilino)-2-oxoethyl] 2-benzylbenzoate.
What is the SMILES notation for [2-(3,5-dichloroanilino)-2-oxoethyl] 2-benzylbenzoate?
The canonical SMILES for [2-(3,5-dichloroanilino)-2-oxoethyl] 2-benzylbenzoate is O=C(COC(=O)c1ccccc1Cc1ccccc1)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of [2-(3,5-dichloroanilino)-2-oxoethyl] 2-benzylbenzoate?
The InChIKey is UHPFXOYIKJJZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2NO3/c23-17-11-18(24)13-19(12-17)25-21(26)14-28-22(27)20-9-5-4-8-16(20)10-15-6-2-1-3-7-15/h1-9,11-13H,10,14H2,(H,25,26).
What are the key properties of [2-(3,5-dichloroanilino)-2-oxoethyl] 2-benzylbenzoate?
[2-(3,5-dichloroanilino)-2-oxoethyl] 2-benzylbenzoate has a molecular weight of 414.29 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dichloroanilino)-2-oxoethyl] 2-benzylbenzoate is sourced from PubChem (CID 2334993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).