(E)-3-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)prop-2-enamide

C16H12FNO3 — CID 875310

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccccc1F
InChIInChI=1S/C16H12FNO3/c17-12-3-1-2-4-13(12)18-16(19)8-6-11-5-7-14-15(9-11)21-10-20-14/h1-9H,10H2,(H,18,19)/b8-6+
InChIKeySCUPAXSDRJOZIQ-SOFGYWHQSA-N
MW285.27 g/mol
LogP3.21
Rot. Bonds3

About (E)-3-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)prop-2-enamide (PubChem CID 875310) has the molecular formula C16H12FNO3 and a molecular weight of 285.27 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)prop-2-enamide
PubChem CID875310
Molecular FormulaC16H12FNO3
Molecular Weight285.27 g/mol
Exact Mass285.08
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccccc1F
InChIInChI=1S/C16H12FNO3/c17-12-3-1-2-4-13(12)18-16(19)8-6-11-5-7-14-15(9-11)21-10-20-14/h1-9H,10H2,(H,18,19)/b8-6+
InChIKeySCUPAXSDRJOZIQ-SOFGYWHQSA-N
XLogP3.21
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2556695
3-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)prop-2-enamide
CID 3922353
(E)-3-(1,3-benzodioxol-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
CID 2268652
2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide
CID 1293525
N-(2-fluorophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 882978
methyl 3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-2-methylbenzoate
CID 40616237
2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-(2-methylpropyl)benzamide
CID 3876341
2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-cyclohexylbenzamide
CID 1286179
N-(1,3-benzodioxol-5-yl)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzamide
CID 6219773
3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 4263710
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]benzamide
CID 8873846
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 742699

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)prop-2-enamide (CID 875310) is (E)-3-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccccc1F.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)prop-2-enamide?
The InChIKey is SCUPAXSDRJOZIQ-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H12FNO3/c17-12-3-1-2-4-13(12)18-16(19)8-6-11-5-7-14-15(9-11)21-10-20-14/h1-9H,10H2,(H,18,19)/b8-6+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)prop-2-enamide has a molecular weight of 285.27 g/mol, XLogP of 3.21, 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-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 875310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).