[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate

C20H19ClFNO5 — CID 7757608

IUPAC[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2ccccc2F)cc(Cl)c1OC
InChIInChI=1S/C20H19ClFNO5/c1-12(20(25)23-16-7-5-4-6-15(16)22)28-18(24)9-8-13-10-14(21)19(27-3)17(11-13)26-2/h4-12H,1-3H3,(H,23,25)/b9-8+/t12-/m0/s1
InChIKeyAOQOJIRGBVIVOC-BCPZQOPPSA-N
MW407.83 g/mol
LogP4.08
Rot. Bonds7

About [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate

[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 7757608) has the molecular formula C20H19ClFNO5 and a molecular weight of 407.83 g/mol. Its IUPAC name is [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
PubChem CID7757608
Molecular FormulaC20H19ClFNO5
Molecular Weight407.83 g/mol
Exact Mass407.09
IUPAC Name[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2ccccc2F)cc(Cl)c1OC
InChIInChI=1S/C20H19ClFNO5/c1-12(20(25)23-16-7-5-4-6-15(16)22)28-18(24)9-8-13-10-14(21)19(27-3)17(11-13)26-2/h4-12H,1-3H3,(H,23,25)/b9-8+/t12-/m0/s1
InChIKeyAOQOJIRGBVIVOC-BCPZQOPPSA-N
XLogP4.08
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.83
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate (CID 7757608) is [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2ccccc2F)cc(Cl)c1OC.
What is the InChIKey of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is AOQOJIRGBVIVOC-BCPZQOPPSA-N. The full InChI is InChI=1S/C20H19ClFNO5/c1-12(20(25)23-16-7-5-4-6-15(16)22)28-18(24)9-8-13-10-14(21)19(27-3)17(11-13)26-2/h4-12H,1-3H3,(H,23,25)/b9-8+/t12-/m0/s1.
What are the key properties of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 407.83 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7757608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).