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

C25H21F2NO5 — CID 35777999

IUPAC[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(OCc2ccccc2)cc1)Nc1ccccc1OC(F)F
InChIInChI=1S/C25H21F2NO5/c26-25(27)33-22-9-5-4-8-21(22)28-23(29)17-32-24(30)15-12-18-10-13-20(14-11-18)31-16-19-6-2-1-3-7-19/h1-15,25H,16-17H2,(H,28,29)/b15-12+
InChIKeyHWNAURJZNOWEMQ-NTCAYCPXSA-N
MW453.44 g/mol
LogP5.06
Rot. Bonds10

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

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate (PubChem CID 35777999) has the molecular formula C25H21F2NO5 and a molecular weight of 453.44 g/mol. Its IUPAC name is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
PubChem CID35777999
Molecular FormulaC25H21F2NO5
Molecular Weight453.44 g/mol
Exact Mass453.14
IUPAC Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(OCc2ccccc2)cc1)Nc1ccccc1OC(F)F
InChIInChI=1S/C25H21F2NO5/c26-25(27)33-22-9-5-4-8-21(22)28-23(29)17-32-24(30)15-12-18-10-13-20(14-11-18)31-16-19-6-2-1-3-7-19/h1-15,25H,16-17H2,(H,28,29)/b15-12+
InChIKeyHWNAURJZNOWEMQ-NTCAYCPXSA-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'}

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Related Compounds

[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 4554872
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 2490916
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2402269
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 18207237
N-[2-(difluoromethoxy)phenyl]-4-phenylmethoxybenzamide
CID 2953331
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996846
[2-(2-benzylanilino)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 55737806
[2-oxo-2-(2-phenoxyanilino)ethyl] (E)-3-phenylprop-2-enoate
CID 7860923
[2-(2-methoxyanilino)-2-oxoethyl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 3564860
[2-(2-methoxyethylamino)-2-oxoethyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 35792906
[2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 2128324
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate
CID 3423307

Frequently Asked Questions

What is the IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate (CID 35777999) is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(OCc2ccccc2)cc1)Nc1ccccc1OC(F)F.
What is the InChIKey of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate?
The InChIKey is HWNAURJZNOWEMQ-NTCAYCPXSA-N. The full InChI is InChI=1S/C25H21F2NO5/c26-25(27)33-22-9-5-4-8-21(22)28-23(29)17-32-24(30)15-12-18-10-13-20(14-11-18)31-16-19-6-2-1-3-7-19/h1-15,25H,16-17H2,(H,28,29)/b15-12+.
What are the key properties of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate?
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(4-phenylmethoxyphenyl)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-[2-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 35777999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).