[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate

C20H16ClFN2O3 — CID 8739596

IUPAC[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C(\C#N)C(=O)O[C@@H](C)C(=O)Nc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C20H16ClFN2O3/c1-12-3-5-14(6-4-12)9-15(11-23)20(26)27-13(2)19(25)24-18-8-7-16(21)10-17(18)22/h3-10,13H,1-2H3,(H,24,25)/b15-9+/t13-/m0/s1
InChIKeyXKFBARFHYGVDAF-NCPSJORJSA-N
MW386.81 g/mol
LogP4.26
Rot. Bonds5

About [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate

[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate (PubChem CID 8739596) has the molecular formula C20H16ClFN2O3 and a molecular weight of 386.81 g/mol. Its IUPAC name is [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
PubChem CID8739596
Molecular FormulaC20H16ClFN2O3
Molecular Weight386.81 g/mol
Exact Mass386.08
IUPAC Name[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C(\C#N)C(=O)O[C@@H](C)C(=O)Nc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C20H16ClFN2O3/c1-12-3-5-14(6-4-12)9-15(11-23)20(26)27-13(2)19(25)24-18-8-7-16(21)10-17(18)22/h3-10,13H,1-2H3,(H,24,25)/b15-9+/t13-/m0/s1
InChIKeyXKFBARFHYGVDAF-NCPSJORJSA-N
XLogP4.26
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.81
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581416
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8739606
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8740210
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-2-cyanoprop-2-enoate
CID 3971972
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581412
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8740195
[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8739573
(2R)-N-(4-chloro-2-fluorophenyl)-2-(4-methylphenoxy)propanamide
CID 26529991
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7582038
[(2R)-1-oxo-1-(propylamino)propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8739617
propan-2-yl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 15317941
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549529

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate (CID 8739596) is [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C(\C#N)C(=O)O[C@@H](C)C(=O)Nc2ccc(Cl)cc2F)cc1.
What is the InChIKey of [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is XKFBARFHYGVDAF-NCPSJORJSA-N. The full InChI is InChI=1S/C20H16ClFN2O3/c1-12-3-5-14(6-4-12)9-15(11-23)20(26)27-13(2)19(25)24-18-8-7-16(21)10-17(18)22/h3-10,13H,1-2H3,(H,24,25)/b15-9+/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 386.81 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 8739596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).