[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate

C22H23F2NO4 — CID 8636355

IUPAC[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESCC(C)c1ccccc1NC(=O)[C@@H](C)OC(=O)/C=C/c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H23F2NO4/c1-14(2)18-6-4-5-7-19(18)25-21(27)15(3)28-20(26)13-10-16-8-11-17(12-9-16)29-22(23)24/h4-15,22H,1-3H3,(H,25,27)/b13-10+/t15-/m1/s1
InChIKeyMCWVBFRYLVTAST-NRMKIYEFSA-N
MW403.43 g/mol
LogP4.99
Rot. Bonds8

About [(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate

[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (PubChem CID 8636355) has the molecular formula C22H23F2NO4 and a molecular weight of 403.43 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
PubChem CID8636355
Molecular FormulaC22H23F2NO4
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC Name[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESCC(C)c1ccccc1NC(=O)[C@@H](C)OC(=O)/C=C/c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H23F2NO4/c1-14(2)18-6-4-5-7-19(18)25-21(27)15(3)28-20(26)13-10-16-8-11-17(12-9-16)29-22(23)24/h4-15,22H,1-3H3,(H,25,27)/b13-10+/t15-/m1/s1
InChIKeyMCWVBFRYLVTAST-NRMKIYEFSA-N
XLogP4.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996760
methyl 4-[(E)-3-oxo-3-[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]oxyprop-1-enyl]benzoate
CID 8637215
[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 8740477
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996609
[1-(3-chloroanilino)-1-oxopropan-2-yl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 4211254
methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 78906321
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996781
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 4687686
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6105321
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7860940
(E)-3-[4-(difluoromethoxy)phenyl]-N-(2-ethylphenyl)prop-2-enamide
CID 7923768
[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8976115

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of [(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (CID 8636355) is [(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for [(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is CC(C)c1ccccc1NC(=O)[C@@H](C)OC(=O)/C=C/c1ccc(OC(F)F)cc1.
What is the InChIKey of [(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is MCWVBFRYLVTAST-NRMKIYEFSA-N. The full InChI is InChI=1S/C22H23F2NO4/c1-14(2)18-6-4-5-7-19(18)25-21(27)15(3)28-20(26)13-10-16-8-11-17(12-9-16)29-22(23)24/h4-15,22H,1-3H3,(H,25,27)/b13-10+/t15-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 403.43 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 8636355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).