[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate

C20H20ClNO5 — CID 7854995

IUPAC[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
SMILESCCC(=O)c1ccc(OCC(=O)O[C@H](C)C(=O)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C20H20ClNO5/c1-3-18(23)14-7-9-17(10-8-14)26-12-19(24)27-13(2)20(25)22-16-6-4-5-15(21)11-16/h4-11,13H,3,12H2,1-2H3,(H,22,25)/t13-/m1/s1
InChIKeyOHTVEIYUVZLNQY-CYBMUJFWSA-N
MW389.84 g/mol
LogP3.88
Rot. Bonds8

About [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate

[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate (PubChem CID 7854995) has the molecular formula C20H20ClNO5 and a molecular weight of 389.84 g/mol. Its IUPAC name is [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate.

Molecular Properties

Compound Name[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
PubChem CID7854995
Molecular FormulaC20H20ClNO5
Molecular Weight389.84 g/mol
Exact Mass389.10
IUPAC Name[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
SMILESCCC(=O)c1ccc(OCC(=O)O[C@H](C)C(=O)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C20H20ClNO5/c1-3-18(23)14-7-9-17(10-8-14)26-12-19(24)27-13(2)20(25)22-16-6-4-5-15(21)11-16/h4-11,13H,3,12H2,1-2H3,(H,22,25)/t13-/m1/s1
InChIKeyOHTVEIYUVZLNQY-CYBMUJFWSA-N
XLogP3.88
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 9325873
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 7855094
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 8000726
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 7855111
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 7855072
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 9326554
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 2539408
[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 16534700
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
CID 7210641
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 2553969
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7951655
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 55417200

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate?
The IUPAC name of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate (CID 7854995) is [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate.
What is the SMILES notation for [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate?
The canonical SMILES for [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate is CCC(=O)c1ccc(OCC(=O)O[C@H](C)C(=O)Nc2cccc(Cl)c2)cc1.
What is the InChIKey of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate?
The InChIKey is OHTVEIYUVZLNQY-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20ClNO5/c1-3-18(23)14-7-9-17(10-8-14)26-12-19(24)27-13(2)20(25)22-16-6-4-5-15(21)11-16/h4-11,13H,3,12H2,1-2H3,(H,22,25)/t13-/m1/s1.
What are the key properties of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate?
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate has a molecular weight of 389.84 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate is sourced from PubChem (CID 7854995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).