[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate

C20H16F2N2O4 — CID 8740135

IUPAC[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C(\C#N)C(=O)O[C@H](C)C(=O)Nc2ccc(F)c(F)c2)c1
InChIInChI=1S/C20H16F2N2O4/c1-12(19(25)24-15-6-7-17(21)18(22)10-15)28-20(26)14(11-23)8-13-4-3-5-16(9-13)27-2/h3-10,12H,1-2H3,(H,24,25)/b14-8+/t12-/m1/s1
InChIKeyKNYORDBXANIMBF-ZBQKXELDSA-N
MW386.35 g/mol
LogP3.45
Rot. Bonds6

About [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate

[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate (PubChem CID 8740135) has the molecular formula C20H16F2N2O4 and a molecular weight of 386.35 g/mol. Its IUPAC name is [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
PubChem CID8740135
Molecular FormulaC20H16F2N2O4
Molecular Weight386.35 g/mol
Exact Mass386.11
IUPAC Name[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C(\C#N)C(=O)O[C@H](C)C(=O)Nc2ccc(F)c(F)c2)c1
InChIInChI=1S/C20H16F2N2O4/c1-12(19(25)24-15-6-7-17(21)18(22)10-15)28-20(26)14(11-23)8-13-4-3-5-16(9-13)27-2/h3-10,12H,1-2H3,(H,24,25)/b14-8+/t12-/m1/s1
InChIKeyKNYORDBXANIMBF-ZBQKXELDSA-N
XLogP3.45
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8740205
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-2-cyanoprop-2-enoate
CID 3971972
(Z)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide
CID 2057524
(E)-2-cyano-N-(2-fluorophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 7480752
[1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 42975832
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 7537303
[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8739573
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7582038
ethyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 5376699
(E)-2-cyano-N-(3-iodophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 35559873
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7555105
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864189

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate (CID 8740135) is [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate is COc1cccc(/C=C(\C#N)C(=O)O[C@H](C)C(=O)Nc2ccc(F)c(F)c2)c1.
What is the InChIKey of [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate?
The InChIKey is KNYORDBXANIMBF-ZBQKXELDSA-N. The full InChI is InChI=1S/C20H16F2N2O4/c1-12(19(25)24-15-6-7-17(21)18(22)10-15)28-20(26)14(11-23)8-13-4-3-5-16(9-13)27-2/h3-10,12H,1-2H3,(H,24,25)/b14-8+/t12-/m1/s1.
What are the key properties of [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate?
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate has a molecular weight of 386.35 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8740135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).