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

C19H20ClNO4 — CID 8000726

IUPAC[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
SMILESCc1cc(C)cc(OCC(=O)O[C@@H](C)C(=O)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C19H20ClNO4/c1-12-7-13(2)9-17(8-12)24-11-18(22)25-14(3)19(23)21-16-6-4-5-15(20)10-16/h4-10,14H,11H2,1-3H3,(H,21,23)/t14-/m0/s1
InChIKeyXZUDDASYIOHFTH-AWEZNQCLSA-N
MW361.83 g/mol
LogP3.91
Rot. Bonds6

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

[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate (PubChem CID 8000726) has the molecular formula C19H20ClNO4 and a molecular weight of 361.83 g/mol. Its IUPAC name is [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
PubChem CID8000726
Molecular FormulaC19H20ClNO4
Molecular Weight361.83 g/mol
Exact Mass361.11
IUPAC Name[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
SMILESCc1cc(C)cc(OCC(=O)O[C@@H](C)C(=O)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C19H20ClNO4/c1-12-7-13(2)9-17(8-12)24-11-18(22)25-14(3)19(23)21-16-6-4-5-15(20)10-16/h4-10,14H,11H2,1-3H3,(H,21,23)/t14-/m0/s1
InChIKeyXZUDDASYIOHFTH-AWEZNQCLSA-N
XLogP3.91
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 7709793
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 7853653
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 2553969
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 7854995
[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 7709720
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate
CID 7853365
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844029
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate
CID 2594631
[1-(2-methylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 42901491
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 2539408
[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 26476030
(2S)-N-(3-chlorophenyl)-2-(3-methylphenoxy)propanamide
CID 2231697

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate?
The IUPAC name of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate (CID 8000726) is [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate.
What is the SMILES notation for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate?
The canonical SMILES for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate is Cc1cc(C)cc(OCC(=O)O[C@@H](C)C(=O)Nc2cccc(Cl)c2)c1.
What is the InChIKey of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate?
The InChIKey is XZUDDASYIOHFTH-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20ClNO4/c1-12-7-13(2)9-17(8-12)24-11-18(22)25-14(3)19(23)21-16-6-4-5-15(20)10-16/h4-10,14H,11H2,1-3H3,(H,21,23)/t14-/m0/s1.
What are the key properties of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate?
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate has a molecular weight of 361.83 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate is sourced from PubChem (CID 8000726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).