[2-(methylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate

C13H13F2NO4 — CID 6212532

IUPAC[2-(methylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESCNC(=O)COC(=O)/C=C/c1ccc(OC(F)F)cc1
InChIInChI=1S/C13H13F2NO4/c1-16-11(17)8-19-12(18)7-4-9-2-5-10(6-3-9)20-13(14)15/h2-7,13H,8H2,1H3,(H,16,17)/b7-4+
InChIKeyOWDFZIINTCHRMM-QPJJXVBHSA-N
MW285.25 g/mol
LogP1.59
Rot. Bonds6

About [2-(methylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate

[2-(methylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (PubChem CID 6212532) has the molecular formula C13H13F2NO4 and a molecular weight of 285.25 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
PubChem CID6212532
Molecular FormulaC13H13F2NO4
Molecular Weight285.25 g/mol
Exact Mass285.08
IUPAC Name[2-(methylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESCNC(=O)COC(=O)/C=C/c1ccc(OC(F)F)cc1
InChIInChI=1S/C13H13F2NO4/c1-16-11(17)8-19-12(18)7-4-9-2-5-10(6-3-9)20-13(14)15/h2-7,13H,8H2,1H3,(H,16,17)/b7-4+
InChIKeyOWDFZIINTCHRMM-QPJJXVBHSA-N
XLogP1.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 51.59
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

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187349
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 2414185
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7884450
methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 78906321
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 31975754
[2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 2128324
[2-(3-ethylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996427
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996423
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 27875047
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 42967635
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 2477417
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996518

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of [2-(methylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (CID 6212532) is [2-(methylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is CNC(=O)COC(=O)/C=C/c1ccc(OC(F)F)cc1.
What is the InChIKey of [2-(methylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is OWDFZIINTCHRMM-QPJJXVBHSA-N. The full InChI is InChI=1S/C13H13F2NO4/c1-16-11(17)8-19-12(18)7-4-9-2-5-10(6-3-9)20-13(14)15/h2-7,13H,8H2,1H3,(H,16,17)/b7-4+.
What are the key properties of [2-(methylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
[2-(methylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 285.25 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 6212532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).