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

C19H14F5NO5 — CID 31975754

IUPAC[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(OC(F)(F)F)cc1)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C19H14F5NO5/c20-18(21)29-14-8-4-13(5-9-14)25-16(26)11-28-17(27)10-3-12-1-6-15(7-2-12)30-19(22,23)24/h1-10,18H,11H2,(H,25,26)/b10-3+
InChIKeyLEALCUXYZFAUAL-XCVCLJGOSA-N
MW431.31 g/mol
LogP4.38
Rot. Bonds8

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

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate (PubChem CID 31975754) has the molecular formula C19H14F5NO5 and a molecular weight of 431.31 g/mol. Its IUPAC name is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
PubChem CID31975754
Molecular FormulaC19H14F5NO5
Molecular Weight431.31 g/mol
Exact Mass431.08
IUPAC Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(OC(F)(F)F)cc1)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C19H14F5NO5/c20-18(21)29-14-8-4-13(5-9-14)25-16(26)11-28-17(27)10-3-12-1-6-15(7-2-12)30-19(22,23)24/h1-10,18H,11H2,(H,25,26)/b10-3+
InChIKeyLEALCUXYZFAUAL-XCVCLJGOSA-N
XLogP4.38
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.31
LogP ≤ 54.38
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

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187349
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7884450
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 2414185
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 4554872
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 2399238
[2-(3-ethylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996427
[2-(methylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 6212532
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 42967635
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 2398251
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 42967640
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 42003989
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
CID 55326763

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate (CID 31975754) is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(OC(F)(F)F)cc1)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is LEALCUXYZFAUAL-XCVCLJGOSA-N. The full InChI is InChI=1S/C19H14F5NO5/c20-18(21)29-14-8-4-13(5-9-14)25-16(26)11-28-17(27)10-3-12-1-6-15(7-2-12)30-19(22,23)24/h1-10,18H,11H2,(H,25,26)/b10-3+.
What are the key properties of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate?
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 431.31 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 31975754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).