[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate

C18H12F3NO5 — CID 7485390

IUPAC[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1F)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C18H12F3NO5/c19-13-4-2-1-3-11(13)5-8-17(24)25-10-16(23)22-12-6-7-14-15(9-12)27-18(20,21)26-14/h1-9H,10H2,(H,22,23)/b8-5+
InChIKeyPNKYPMDTFLJALJ-VMPITWQZSA-N
MW379.29 g/mol
LogP3.34
Rot. Bonds5

About [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate

[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate (PubChem CID 7485390) has the molecular formula C18H12F3NO5 and a molecular weight of 379.29 g/mol. Its IUPAC name is [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
PubChem CID7485390
Molecular FormulaC18H12F3NO5
Molecular Weight379.29 g/mol
Exact Mass379.07
IUPAC Name[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1F)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C18H12F3NO5/c19-13-4-2-1-3-11(13)5-8-17(24)25-10-16(23)22-12-6-7-14-15(9-12)27-18(20,21)26-14/h1-9H,10H2,(H,22,23)/b8-5+
InChIKeyPNKYPMDTFLJALJ-VMPITWQZSA-N
XLogP3.34
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 53.34
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-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7874201
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] but-2-enoate
CID 3886925
(2-anilino-2-oxoethyl) (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613261
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613193
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] benzoate
CID 7868398
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485363
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-(2-fluorophenyl)prop-2-enoate
CID 126807763
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2486559
[2-(3-ethylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970069
[2-(3-methylsulfonylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 8973305
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484674
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849454

Frequently Asked Questions

What is the IUPAC name of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate (CID 7485390) is [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccccc1F)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The InChIKey is PNKYPMDTFLJALJ-VMPITWQZSA-N. The full InChI is InChI=1S/C18H12F3NO5/c19-13-4-2-1-3-11(13)5-8-17(24)25-10-16(23)22-12-6-7-14-15(9-12)27-18(20,21)26-14/h1-9H,10H2,(H,22,23)/b8-5+.
What are the key properties of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate has a molecular weight of 379.29 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7485390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).