(E)-3-(1,3-benzodioxol-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide

C16H8F5NO3 — CID 2268652

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H8F5NO3/c17-11-12(18)14(20)16(15(21)13(11)19)22-10(23)4-2-7-1-3-8-9(5-7)25-6-24-8/h1-5H,6H2,(H,22,23)/b4-2+
InChIKeyCZJJHGVPMPCGMC-DUXPYHPUSA-N
MW357.23 g/mol
LogP3.76
Rot. Bonds3

About (E)-3-(1,3-benzodioxol-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide (PubChem CID 2268652) has the molecular formula C16H8F5NO3 and a molecular weight of 357.23 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
PubChem CID2268652
Molecular FormulaC16H8F5NO3
Molecular Weight357.23 g/mol
Exact Mass357.04
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H8F5NO3/c17-11-12(18)14(20)16(15(21)13(11)19)22-10(23)4-2-7-1-3-8-9(5-7)25-6-24-8/h1-5H,6H2,(H,22,23)/b4-2+
InChIKeyCZJJHGVPMPCGMC-DUXPYHPUSA-N
XLogP3.76
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)prop-2-enamide
CID 875310
(Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide
CID 94654403
(Z)-3-(1,3-benzodioxol-5-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 2169632
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-4,6-dimethylpyrimidin-5-yl]prop-2-enamide
CID 122356239
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
3-(3,4-dichlorophenyl)-N-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
CID 2932282
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 742699
(E)-3-(1,3-benzodioxol-5-yl)-N-[8-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]octyl]prop-2-enamide
CID 6306583
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,6-dimethylphenyl)prop-2-enamide
CID 51145488
3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide
CID 694814
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide
CID 51146117
3-(1,3-benzodioxol-5-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 750673

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide (CID 2268652) is (E)-3-(1,3-benzodioxol-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)Nc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide?
The InChIKey is CZJJHGVPMPCGMC-DUXPYHPUSA-N. The full InChI is InChI=1S/C16H8F5NO3/c17-11-12(18)14(20)16(15(21)13(11)19)22-10(23)4-2-7-1-3-8-9(5-7)25-6-24-8/h1-5H,6H2,(H,22,23)/b4-2+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide has a molecular weight of 357.23 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide is sourced from PubChem (CID 2268652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).