[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate

C20H21Cl2NO4 — CID 7199740

IUPAC[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate
SMILESCc1cc(OCCCC(=O)O[C@@H](C)C(=O)Nc2ccc(Cl)cc2)ccc1Cl
InChIInChI=1S/C20H21Cl2NO4/c1-13-12-17(9-10-18(13)22)26-11-3-4-19(24)27-14(2)20(25)23-16-7-5-15(21)6-8-16/h5-10,12,14H,3-4,11H2,1-2H3,(H,23,25)/t14-/m0/s1
InChIKeyYFFTXQPLSGNERO-AWEZNQCLSA-N
MW410.30 g/mol
LogP5.03
Rot. Bonds8

About [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate

[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate (PubChem CID 7199740) has the molecular formula C20H21Cl2NO4 and a molecular weight of 410.30 g/mol. Its IUPAC name is [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate.

Molecular Properties

Compound Name[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate
PubChem CID7199740
Molecular FormulaC20H21Cl2NO4
Molecular Weight410.30 g/mol
Exact Mass409.08
IUPAC Name[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate
SMILESCc1cc(OCCCC(=O)O[C@@H](C)C(=O)Nc2ccc(Cl)cc2)ccc1Cl
InChIInChI=1S/C20H21Cl2NO4/c1-13-12-17(9-10-18(13)22)26-11-3-4-19(24)27-14(2)20(25)23-16-7-5-15(21)6-8-16/h5-10,12,14H,3-4,11H2,1-2H3,(H,23,25)/t14-/m0/s1
InChIKeyYFFTXQPLSGNERO-AWEZNQCLSA-N
XLogP5.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.30
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate
CID 55419524
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate
CID 7147732
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate
CID 8743239
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7846078
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7846081
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 9139859
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate
CID 7147004
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191769
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate
CID 16958462
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate
CID 7146984
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-propoxyphenyl)butanoate
CID 7189737
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 7729395

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate?
The IUPAC name of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate (CID 7199740) is [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate.
What is the SMILES notation for [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate?
The canonical SMILES for [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate is Cc1cc(OCCCC(=O)O[C@@H](C)C(=O)Nc2ccc(Cl)cc2)ccc1Cl.
What is the InChIKey of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate?
The InChIKey is YFFTXQPLSGNERO-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21Cl2NO4/c1-13-12-17(9-10-18(13)22)26-11-3-4-19(24)27-14(2)20(25)23-16-7-5-15(21)6-8-16/h5-10,12,14H,3-4,11H2,1-2H3,(H,23,25)/t14-/m0/s1.
What are the key properties of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate?
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate has a molecular weight of 410.30 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate is sourced from PubChem (CID 7199740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).