[(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate

C20H21Cl2NO4 — CID 8957800

IUPAC[(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate
SMILESCC(C)COc1cccc(C(=O)O[C@H](C)C(=O)Nc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C20H21Cl2NO4/c1-12(2)11-26-15-7-4-6-14(10-15)20(25)27-13(3)19(24)23-18-16(21)8-5-9-17(18)22/h4-10,12-13H,11H2,1-3H3,(H,23,24)/t13-/m1/s1
InChIKeyYQYTZUSSNUZRKN-CYBMUJFWSA-N
MW410.30 g/mol
LogP5.21
Rot. Bonds7

About [(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate

[(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate (PubChem CID 8957800) has the molecular formula C20H21Cl2NO4 and a molecular weight of 410.30 g/mol. Its IUPAC name is [(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate
PubChem CID8957800
Molecular FormulaC20H21Cl2NO4
Molecular Weight410.30 g/mol
Exact Mass409.08
IUPAC Name[(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate
SMILESCC(C)COc1cccc(C(=O)O[C@H](C)C(=O)Nc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C20H21Cl2NO4/c1-12(2)11-26-15-7-4-6-14(10-15)20(25)27-13(3)19(24)23-18-16(21)8-5-9-17(18)22/h4-10,12-13H,11H2,1-3H3,(H,23,24)/t13-/m1/s1
InChIKeyYQYTZUSSNUZRKN-CYBMUJFWSA-N
XLogP5.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.30
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate
CID 46625288
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate
CID 9061188
[(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998621
[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate
CID 8957831
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(2-methylpropoxy)benzoate
CID 55423738
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 5227047
[(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 8982728
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
CID 7210641
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
CID 46624157
3-(2-methylpropoxy)benzoyl chloride
CID 4772728
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7478364
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 41197855

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate?
The IUPAC name of [(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate (CID 8957800) is [(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate.
What is the SMILES notation for [(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate?
The canonical SMILES for [(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate is CC(C)COc1cccc(C(=O)O[C@H](C)C(=O)Nc2c(Cl)cccc2Cl)c1.
What is the InChIKey of [(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate?
The InChIKey is YQYTZUSSNUZRKN-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21Cl2NO4/c1-12(2)11-26-15-7-4-6-14(10-15)20(25)27-13(3)19(24)23-18-16(21)8-5-9-17(18)22/h4-10,12-13H,11H2,1-3H3,(H,23,24)/t13-/m1/s1.
What are the key properties of [(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate?
[(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate has a molecular weight of 410.30 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate is sourced from PubChem (CID 8957800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).