[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylphenoxy)propanoate

C20H19ClN2O4 — CID 46622117

IUPAC[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylphenoxy)propanoate
SMILESCc1ccc(OC(C)C(=O)OC(C)C(=O)Nc2ccc(C#N)c(Cl)c2)cc1
InChIInChI=1S/C20H19ClN2O4/c1-12-4-8-17(9-5-12)26-14(3)20(25)27-13(2)19(24)23-16-7-6-15(11-22)18(21)10-16/h4-10,13-14H,1-3H3,(H,23,24)
InChIKeyBPDBAAMVNSGKQW-UHFFFAOYSA-N
MW386.84 g/mol
LogP3.86
Rot. Bonds6

About [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylphenoxy)propanoate

[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylphenoxy)propanoate (PubChem CID 46622117) has the molecular formula C20H19ClN2O4 and a molecular weight of 386.84 g/mol. Its IUPAC name is [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylphenoxy)propanoate.

Molecular Properties

Compound Name[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylphenoxy)propanoate
PubChem CID46622117
Molecular FormulaC20H19ClN2O4
Molecular Weight386.84 g/mol
Exact Mass386.10
IUPAC Name[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylphenoxy)propanoate
SMILESCc1ccc(OC(C)C(=O)OC(C)C(=O)Nc2ccc(C#N)c(Cl)c2)cc1
InChIInChI=1S/C20H19ClN2O4/c1-12-4-8-17(9-5-12)26-14(3)20(25)27-13(2)19(24)23-16-7-6-15(11-22)18(21)10-16/h4-10,13-14H,1-3H3,(H,23,24)
InChIKeyBPDBAAMVNSGKQW-UHFFFAOYSA-N
XLogP3.86
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylphenoxy)propanoate with MolForge

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Related Compounds

[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8856691
[(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8855648
N-(3-chloro-4-cyanophenyl)-2-(4-methylsulfonylphenoxy)propanamide
CID 51236662
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-phenoxypropanoate
CID 7833485
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7977765
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 7833499
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983859
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methoxybenzoate
CID 55418301
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7977779
[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] furan-3-carboxylate
CID 26985754
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7977782
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8855250

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylphenoxy)propanoate?
The IUPAC name of [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylphenoxy)propanoate (CID 46622117) is [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylphenoxy)propanoate.
What is the SMILES notation for [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylphenoxy)propanoate?
The canonical SMILES for [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylphenoxy)propanoate is Cc1ccc(OC(C)C(=O)OC(C)C(=O)Nc2ccc(C#N)c(Cl)c2)cc1.
What is the InChIKey of [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylphenoxy)propanoate?
The InChIKey is BPDBAAMVNSGKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O4/c1-12-4-8-17(9-5-12)26-14(3)20(25)27-13(2)19(24)23-16-7-6-15(11-22)18(21)10-16/h4-10,13-14H,1-3H3,(H,23,24).
What are the key properties of [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylphenoxy)propanoate?
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylphenoxy)propanoate has a molecular weight of 386.84 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylphenoxy)propanoate is sourced from PubChem (CID 46622117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).