(E)-3-(2,6-difluorophenyl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide

C23H14F2N2O3 — CID 56507424

IUPAC(E)-3-(2,6-difluorophenyl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1c(F)cccc1F)Nc1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C23H14F2N2O3/c24-19-9-4-10-20(25)18(19)11-12-21(28)26-14-5-3-6-15(13-14)27-22(29)16-7-1-2-8-17(16)23(27)30/h1-13H,(H,26,28)/b12-11+
InChIKeyBVDIVYJZPKJQOO-VAWYXSNFSA-N
MW404.37 g/mol
LogP4.42
Rot. Bonds4

About (E)-3-(2,6-difluorophenyl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide

(E)-3-(2,6-difluorophenyl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide (PubChem CID 56507424) has the molecular formula C23H14F2N2O3 and a molecular weight of 404.37 g/mol. Its IUPAC name is (E)-3-(2,6-difluorophenyl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,6-difluorophenyl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide
PubChem CID56507424
Molecular FormulaC23H14F2N2O3
Molecular Weight404.37 g/mol
Exact Mass404.10
IUPAC Name(E)-3-(2,6-difluorophenyl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1c(F)cccc1F)Nc1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C23H14F2N2O3/c24-19-9-4-10-20(25)18(19)11-12-21(28)26-14-5-3-6-15(13-14)27-22(29)16-7-1-2-8-17(16)23(27)30/h1-13H,(H,26,28)/b12-11+
InChIKeyBVDIVYJZPKJQOO-VAWYXSNFSA-N
XLogP4.42
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 56507958
(E)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 56507188
(E)-N-[[3-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 6128442
(E)-3-(2-chloro-6-fluorophenyl)-N-[3-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]prop-2-enamide
CID 6265107
2,4-dichloro-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-5-fluorobenzamide
CID 56506673
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2,2-dimethylpropanamide
CID 960947
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 56507833
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-propan-2-ylsulfonylpropanamide
CID 56507418
(E)-3-[3-(5-chlorothiophen-2-yl)-1-phenylpyrazol-4-yl]-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide
CID 166435906
N-[3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]-2-(2-fluorophenyl)acetamide
CID 113083009
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-pyrrolidin-1-ylacetamide
CID 168518228
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-pyrrol-1-ylbenzamide
CID 56507056

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,6-difluorophenyl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,6-difluorophenyl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide (CID 56507424) is (E)-3-(2,6-difluorophenyl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,6-difluorophenyl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,6-difluorophenyl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide is O=C(/C=C/c1c(F)cccc1F)Nc1cccc(N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of (E)-3-(2,6-difluorophenyl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide?
The InChIKey is BVDIVYJZPKJQOO-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H14F2N2O3/c24-19-9-4-10-20(25)18(19)11-12-21(28)26-14-5-3-6-15(13-14)27-22(29)16-7-1-2-8-17(16)23(27)30/h1-13H,(H,26,28)/b12-11+.
What are the key properties of (E)-3-(2,6-difluorophenyl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide?
(E)-3-(2,6-difluorophenyl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide has a molecular weight of 404.37 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,6-difluorophenyl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 56507424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).