(E)-N-benzyl-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)prop-2-enamide

C18H16FNO3 — CID 17414769

IUPAC(E)-N-benzyl-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
SMILESO=C(/C=C/c1cc(F)cc2c1OCOC2)NCc1ccccc1
InChIInChI=1S/C18H16FNO3/c19-16-8-14(18-15(9-16)11-22-12-23-18)6-7-17(21)20-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,20,21)/b7-6+
InChIKeyTYUTZEVHUCNBGM-VOTSOKGWSA-N
MW313.33 g/mol
LogP3.02
Rot. Bonds4

About (E)-N-benzyl-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)prop-2-enamide

(E)-N-benzyl-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)prop-2-enamide (PubChem CID 17414769) has the molecular formula C18H16FNO3 and a molecular weight of 313.33 g/mol. Its IUPAC name is (E)-N-benzyl-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
PubChem CID17414769
Molecular FormulaC18H16FNO3
Molecular Weight313.33 g/mol
Exact Mass313.11
IUPAC Name(E)-N-benzyl-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
SMILESO=C(/C=C/c1cc(F)cc2c1OCOC2)NCc1ccccc1
InChIInChI=1S/C18H16FNO3/c19-16-8-14(18-15(9-16)11-22-12-23-18)6-7-17(21)20-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,20,21)/b7-6+
InChIKeyTYUTZEVHUCNBGM-VOTSOKGWSA-N
XLogP3.02
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.02
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

(E)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 94669794
(E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-(4-phenylbutyl)prop-2-enamide
CID 24563609
N-benzyl-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
CID 47012415
(E)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 9069589
(E)-N-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 51727275
(E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-phenylprop-2-enamide
CID 26687610
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]prop-2-enamide
CID 46590124
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(3-hydroxyphenyl)acetamide
CID 86865764
(E)-N-(3-ethylphenyl)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 26691350
N-benzyl-3-(2-methoxyphenyl)prop-2-enamide
CID 2927846
N-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 4797449
2-benzoyl-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]benzamide
CID 55841999

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)prop-2-enamide?
The IUPAC name of (E)-N-benzyl-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)prop-2-enamide (CID 17414769) is (E)-N-benzyl-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)prop-2-enamide is O=C(/C=C/c1cc(F)cc2c1OCOC2)NCc1ccccc1.
What is the InChIKey of (E)-N-benzyl-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)prop-2-enamide?
The InChIKey is TYUTZEVHUCNBGM-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H16FNO3/c19-16-8-14(18-15(9-16)11-22-12-23-18)6-7-17(21)20-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,20,21)/b7-6+.
What are the key properties of (E)-N-benzyl-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)prop-2-enamide?
(E)-N-benzyl-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)prop-2-enamide has a molecular weight of 313.33 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)prop-2-enamide is sourced from PubChem (CID 17414769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).