[(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate

C19H16ClFN2O4 — CID 8855648

IUPAC[(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
SMILESC[C@@H](OC(=O)[C@@H](C)Oc1ccc(C#N)cc1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H16ClFN2O4/c1-11(18(24)23-14-5-8-17(21)16(20)9-14)27-19(25)12(2)26-15-6-3-13(10-22)4-7-15/h3-9,11-12H,1-2H3,(H,23,24)/t11-,12-/m1/s1
InChIKeyQCQGVOSNMGWWRD-VXGBXAGGSA-N
MW390.80 g/mol
LogP3.69
Rot. Bonds6

About [(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate

[(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate (PubChem CID 8855648) has the molecular formula C19H16ClFN2O4 and a molecular weight of 390.80 g/mol. Its IUPAC name is [(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name[(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
PubChem CID8855648
Molecular FormulaC19H16ClFN2O4
Molecular Weight390.80 g/mol
Exact Mass390.08
IUPAC Name[(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
SMILESC[C@@H](OC(=O)[C@@H](C)Oc1ccc(C#N)cc1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H16ClFN2O4/c1-11(18(24)23-14-5-8-17(21)16(20)9-14)27-19(25)12(2)26-15-6-3-13(10-22)4-7-15/h3-9,11-12H,1-2H3,(H,23,24)/t11-,12-/m1/s1
InChIKeyQCQGVOSNMGWWRD-VXGBXAGGSA-N
XLogP3.69
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.80
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)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
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7977765
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983859
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8855250
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylphenoxy)propanoate
CID 46622117
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-phenoxypropanoate
CID 8791202
2-(4-acetamidophenoxy)-N-(3-chloro-4-fluorophenyl)propanamide
CID 24511691
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8855742
(2S)-2-(2-chloro-4-cyanophenoxy)-N-(3-chloro-4-fluorophenyl)propanamide
CID 9383960
[(2S)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8855281
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983734
[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8856600

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of [(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate (CID 8855648) is [(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for [(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for [(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate is C[C@@H](OC(=O)[C@@H](C)Oc1ccc(C#N)cc1)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of [(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate?
The InChIKey is QCQGVOSNMGWWRD-VXGBXAGGSA-N. The full InChI is InChI=1S/C19H16ClFN2O4/c1-11(18(24)23-14-5-8-17(21)16(20)9-14)27-19(25)12(2)26-15-6-3-13(10-22)4-7-15/h3-9,11-12H,1-2H3,(H,23,24)/t11-,12-/m1/s1.
What are the key properties of [(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate?
[(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate has a molecular weight of 390.80 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 8855648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).