[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate

C21H20FNO4 — CID 7486148

IUPAC[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
SMILESC=CCOc1ccc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C21H20FNO4/c1-3-14-26-17-11-8-16(9-12-17)10-13-20(24)27-15(2)21(25)23-19-7-5-4-6-18(19)22/h3-13,15H,1,14H2,2H3,(H,23,25)/b13-10+/t15-/m1/s1
InChIKeyVPLAMYWASNDMBY-NRMKIYEFSA-N
MW369.39 g/mol
LogP3.97
Rot. Bonds8

About [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate

[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate (PubChem CID 7486148) has the molecular formula C21H20FNO4 and a molecular weight of 369.39 g/mol. Its IUPAC name is [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
PubChem CID7486148
Molecular FormulaC21H20FNO4
Molecular Weight369.39 g/mol
Exact Mass369.14
IUPAC Name[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
SMILESC=CCOc1ccc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C21H20FNO4/c1-3-14-26-17-11-8-16(9-12-17)10-13-20(24)27-15(2)21(25)23-19-7-5-4-6-18(19)22/h3-13,15H,1,14H2,2H3,(H,23,25)/b13-10+/t15-/m1/s1
InChIKeyVPLAMYWASNDMBY-NRMKIYEFSA-N
XLogP3.97
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486167
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486141
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486084
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852584
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880754
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8605242
(1-anilino-1-oxopropan-2-yl) (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 78763934
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6105321
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726481
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486152
[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 8636355
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 46684955

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate (CID 7486148) is [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate is C=CCOc1ccc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccccc2F)cc1.
What is the InChIKey of [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The InChIKey is VPLAMYWASNDMBY-NRMKIYEFSA-N. The full InChI is InChI=1S/C21H20FNO4/c1-3-14-26-17-11-8-16(9-12-17)10-13-20(24)27-15(2)21(25)23-19-7-5-4-6-18(19)22/h3-13,15H,1,14H2,2H3,(H,23,25)/b13-10+/t15-/m1/s1.
What are the key properties of [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate has a molecular weight of 369.39 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7486148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).