[(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate

C21H21F2NO5 — CID 7892647

IUPAC[(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccccc2)ccc1OC(F)F
InChIInChI=1S/C21H21F2NO5/c1-3-27-18-13-15(9-11-17(18)29-21(22)23)10-12-19(25)28-14(2)20(26)24-16-7-5-4-6-8-16/h4-14,21H,3H2,1-2H3,(H,24,26)/b12-10+/t14-/m1/s1
InChIKeyMQEVYOQEXSEKNF-IEZBTEQYSA-N
MW405.40 g/mol
LogP4.27
Rot. Bonds9

About [(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate

[(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate (PubChem CID 7892647) has the molecular formula C21H21F2NO5 and a molecular weight of 405.40 g/mol. Its IUPAC name is [(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
PubChem CID7892647
Molecular FormulaC21H21F2NO5
Molecular Weight405.40 g/mol
Exact Mass405.14
IUPAC Name[(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccccc2)ccc1OC(F)F
InChIInChI=1S/C21H21F2NO5/c1-3-27-18-13-15(9-11-17(18)29-21(22)23)10-12-19(25)28-14(2)20(26)24-16-7-5-4-6-8-16/h4-14,21H,3H2,1-2H3,(H,24,26)/b12-10+/t14-/m1/s1
InChIKeyMQEVYOQEXSEKNF-IEZBTEQYSA-N
XLogP4.27
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 54.27
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-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7198883
(1-anilino-1-oxopropan-2-yl) (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 78763934
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 8741217
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 8984635
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253574
methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 71628157
[(2S)-1-anilino-1-oxopropan-2-yl] (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 7790723
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 55306448
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253540
tert-butyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 165486704
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 9001183
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 8744762

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate?
The IUPAC name of [(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate (CID 7892647) is [(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate.
What is the SMILES notation for [(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate?
The canonical SMILES for [(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate is CCOc1cc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccccc2)ccc1OC(F)F.
What is the InChIKey of [(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate?
The InChIKey is MQEVYOQEXSEKNF-IEZBTEQYSA-N. The full InChI is InChI=1S/C21H21F2NO5/c1-3-27-18-13-15(9-11-17(18)29-21(22)23)10-12-19(25)28-14(2)20(26)24-16-7-5-4-6-8-16/h4-14,21H,3H2,1-2H3,(H,24,26)/b12-10+/t14-/m1/s1.
What are the key properties of [(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate?
[(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate has a molecular weight of 405.40 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate is sourced from PubChem (CID 7892647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).