[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate

C19H19Cl2NO4 — CID 7709793

IUPAC[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
SMILESCc1cc(C)cc(OCC(=O)O[C@@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)c1
InChIInChI=1S/C19H19Cl2NO4/c1-11-4-12(2)6-17(5-11)25-10-18(23)26-13(3)19(24)22-16-8-14(20)7-15(21)9-16/h4-9,13H,10H2,1-3H3,(H,22,24)/t13-/m0/s1
InChIKeyHZRCIESERLAHQQ-ZDUSSCGKSA-N
MW396.27 g/mol
LogP4.56
Rot. Bonds6

About [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate

[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate (PubChem CID 7709793) has the molecular formula C19H19Cl2NO4 and a molecular weight of 396.27 g/mol. Its IUPAC name is [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
PubChem CID7709793
Molecular FormulaC19H19Cl2NO4
Molecular Weight396.27 g/mol
Exact Mass395.07
IUPAC Name[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
SMILESCc1cc(C)cc(OCC(=O)O[C@@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)c1
InChIInChI=1S/C19H19Cl2NO4/c1-11-4-12(2)6-17(5-11)25-10-18(23)26-13(3)19(24)22-16-8-14(20)7-15(21)9-16/h4-9,13H,10H2,1-3H3,(H,22,24)/t13-/m0/s1
InChIKeyHZRCIESERLAHQQ-ZDUSSCGKSA-N
XLogP4.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 8000726
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 7853653
[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 7709720
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 7767667
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] propanoate
CID 7860279
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate
CID 23737319
[1-(2-methylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 42901491
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 7853776
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 8911949
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 42968778
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate
CID 2594631
[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 26476030

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate?
The IUPAC name of [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate (CID 7709793) is [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate.
What is the SMILES notation for [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate?
The canonical SMILES for [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate is Cc1cc(C)cc(OCC(=O)O[C@@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)c1.
What is the InChIKey of [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate?
The InChIKey is HZRCIESERLAHQQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19Cl2NO4/c1-11-4-12(2)6-17(5-11)25-10-18(23)26-13(3)19(24)22-16-8-14(20)7-15(21)9-16/h4-9,13H,10H2,1-3H3,(H,22,24)/t13-/m0/s1.
What are the key properties of [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate?
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate has a molecular weight of 396.27 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate is sourced from PubChem (CID 7709793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).