[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

C21H17F2NO5 — CID 8934485

IUPAC[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(\C#N)C(=O)O[C@H](C)C(=O)c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C21H17F2NO5/c1-13(19(25)15-5-9-18(10-6-15)29-21(22)23)28-20(26)16(12-24)11-14-3-7-17(27-2)8-4-14/h3-11,13,21H,1-2H3/b16-11+/t13-/m1/s1
InChIKeyYABQFAUXONUBTI-KWWJGWKXSA-N
MW401.37 g/mol
LogP4.02
Rot. Bonds8

About [(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 8934485) has the molecular formula C21H17F2NO5 and a molecular weight of 401.37 g/mol. Its IUPAC name is [(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID8934485
Molecular FormulaC21H17F2NO5
Molecular Weight401.37 g/mol
Exact Mass401.11
IUPAC Name[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(\C#N)C(=O)O[C@H](C)C(=O)c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C21H17F2NO5/c1-13(19(25)15-5-9-18(10-6-15)29-21(22)23)28-20(26)16(12-24)11-14-3-7-17(27-2)8-4-14/h3-11,13,21H,1-2H3/b16-11+/t13-/m1/s1
InChIKeyYABQFAUXONUBTI-KWWJGWKXSA-N
XLogP4.02
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8880674
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884636
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884613
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9018724
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8880895
(2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 47241601
[(1S)-1-phenylethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9018785
benzhydryl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506296
propan-2-yl (E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 6213682
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884722
(Z)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N,N-diethylprop-2-enamide
CID 2314698
(E)-2-cyano-3-(4-methoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 6034042

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (CID 8934485) is [(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C(\C#N)C(=O)O[C@H](C)C(=O)c2ccc(OC(F)F)cc2)cc1.
What is the InChIKey of [(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is YABQFAUXONUBTI-KWWJGWKXSA-N. The full InChI is InChI=1S/C21H17F2NO5/c1-13(19(25)15-5-9-18(10-6-15)29-21(22)23)28-20(26)16(12-24)11-14-3-7-17(27-2)8-4-14/h3-11,13,21H,1-2H3/b16-11+/t13-/m1/s1.
What are the key properties of [(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 401.37 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8934485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).