[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate

C25H21F2NO5 — CID 4554872

IUPAC[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccc(OC(F)F)cc1)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H21F2NO5/c26-25(27)33-22-11-6-18(7-12-22)8-15-24(30)32-17-23(29)28-20-9-13-21(14-10-20)31-16-19-4-2-1-3-5-19/h1-15,25H,16-17H2,(H,28,29)
InChIKeyNCGQGTYLSRLNDJ-UHFFFAOYSA-N
MW453.44 g/mol
LogP5.06
Rot. Bonds10

About [2-oxo-2-(4-phenylmethoxyanilino)ethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate

[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate (PubChem CID 4554872) has the molecular formula C25H21F2NO5 and a molecular weight of 453.44 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylmethoxyanilino)ethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
PubChem CID4554872
Molecular FormulaC25H21F2NO5
Molecular Weight453.44 g/mol
Exact Mass453.14
IUPAC Name[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccc(OC(F)F)cc1)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H21F2NO5/c26-25(27)33-22-11-6-18(7-12-22)8-15-24(30)32-17-23(29)28-20-9-13-21(14-10-20)31-16-19-4-2-1-3-5-19/h1-15,25H,16-17H2,(H,28,29)
InChIKeyNCGQGTYLSRLNDJ-UHFFFAOYSA-N
XLogP5.06
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.44
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(4-phenylmethoxyanilino)ethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 35777999
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187349
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 18207237
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 31975754
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7884450
[2-(3-ethylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996427
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 2414185
[2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 2128324
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 2398251
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 42967635
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2092492
[2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 1193087

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylmethoxyanilino)ethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of [2-oxo-2-(4-phenylmethoxyanilino)ethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate (CID 4554872) is [2-oxo-2-(4-phenylmethoxyanilino)ethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(4-phenylmethoxyanilino)ethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for [2-oxo-2-(4-phenylmethoxyanilino)ethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate is O=C(COC(=O)C=Cc1ccc(OC(F)F)cc1)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(4-phenylmethoxyanilino)ethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is NCGQGTYLSRLNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2NO5/c26-25(27)33-22-11-6-18(7-12-22)8-15-24(30)32-17-23(29)28-20-9-13-21(14-10-20)31-16-19-4-2-1-3-5-19/h1-15,25H,16-17H2,(H,28,29).
What are the key properties of [2-oxo-2-(4-phenylmethoxyanilino)ethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 453.44 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylmethoxyanilino)ethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 4554872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).