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

C22H23F2NO5 — CID 8984635

IUPAC[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccc(F)c(F)c2)cc1OCC
InChIInChI=1S/C22H23F2NO5/c1-4-28-19-10-6-15(12-20(19)29-5-2)7-11-21(26)30-14(3)22(27)25-16-8-9-17(23)18(24)13-16/h6-14H,4-5H2,1-3H3,(H,25,27)/b11-7+/t14-/m1/s1
InChIKeyAZSSJRABKHJQLS-DPQIITEBSA-N
MW419.42 g/mol
LogP4.35
Rot. Bonds9

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

[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate (PubChem CID 8984635) has the molecular formula C22H23F2NO5 and a molecular weight of 419.42 g/mol. Its IUPAC name is [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
PubChem CID8984635
Molecular FormulaC22H23F2NO5
Molecular Weight419.42 g/mol
Exact Mass419.15
IUPAC Name[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccc(F)c(F)c2)cc1OCC
InChIInChI=1S/C22H23F2NO5/c1-4-28-19-10-6-15(12-20(19)29-5-2)7-11-21(26)30-14(3)22(27)25-16-8-9-17(23)18(24)13-16/h6-14H,4-5H2,1-3H3,(H,25,27)/b11-7+/t14-/m1/s1
InChIKeyAZSSJRABKHJQLS-DPQIITEBSA-N
XLogP4.35
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 54.35
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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Related Compounds

[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 8741217
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 9001183
[(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 7892647
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253574
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 7753371
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 7753364
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 7680858
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 7538652
[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 27469078
(2S)-N-(3,4-difluorophenyl)-2-[(4-ethoxyphenyl)methylideneamino]oxypropanamide
CID 129420682
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 8741237
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253540

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate (CID 8984635) is [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate is CCOc1ccc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccc(F)c(F)c2)cc1OCC.
What is the InChIKey of [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate?
The InChIKey is AZSSJRABKHJQLS-DPQIITEBSA-N. The full InChI is InChI=1S/C22H23F2NO5/c1-4-28-19-10-6-15(12-20(19)29-5-2)7-11-21(26)30-14(3)22(27)25-16-8-9-17(23)18(24)13-16/h6-14H,4-5H2,1-3H3,(H,25,27)/b11-7+/t14-/m1/s1.
What are the key properties of [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate?
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate has a molecular weight of 419.42 g/mol, XLogP of 4.35, 9 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)-3-(3,4-diethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8984635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).