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

C18H18ClNO4 — CID 2553969

IUPAC[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
SMILESCc1ccccc1OCC(=O)O[C@H](C)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C18H18ClNO4/c1-12-6-3-4-9-16(12)23-11-17(21)24-13(2)18(22)20-15-8-5-7-14(19)10-15/h3-10,13H,11H2,1-2H3,(H,20,22)/t13-/m1/s1
InChIKeyARDXPUMEFJFFEV-CYBMUJFWSA-N
MW347.80 g/mol
LogP3.60
Rot. Bonds6

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

[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate (PubChem CID 2553969) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate.

Molecular Properties

Compound Name[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
PubChem CID2553969
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Name[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
SMILESCc1ccccc1OCC(=O)O[C@H](C)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C18H18ClNO4/c1-12-6-3-4-9-16(12)23-11-17(21)24-13(2)18(22)20-15-8-5-7-14(19)10-15/h3-10,13H,11H2,1-2H3,(H,20,22)/t13-/m1/s1
InChIKeyARDXPUMEFJFFEV-CYBMUJFWSA-N
XLogP3.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 7767667
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 8000726
[(2S)-1-anilino-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate
CID 7981984
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 7779350
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 2539408
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 46620180
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate
CID 23737319
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 8021138
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 2554104
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)acetate
CID 55417769
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 7854995
[(2R)-1-anilino-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate
CID 8527949

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate?
The IUPAC name of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate (CID 2553969) is [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate.
What is the SMILES notation for [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate?
The canonical SMILES for [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate is Cc1ccccc1OCC(=O)O[C@H](C)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate?
The InChIKey is ARDXPUMEFJFFEV-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18ClNO4/c1-12-6-3-4-9-16(12)23-11-17(21)24-13(2)18(22)20-15-8-5-7-14(19)10-15/h3-10,13H,11H2,1-2H3,(H,20,22)/t13-/m1/s1.
What are the key properties of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate?
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate has a molecular weight of 347.80 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate is sourced from PubChem (CID 2553969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).