(E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-fluorophenyl)prop-2-enamide

C19H18FNO3 — CID 7761215

IUPAC(E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(F)c1)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18FNO3/c20-16-3-1-2-14(12-16)5-7-19(22)21-9-8-15-4-6-17-18(13-15)24-11-10-23-17/h1-7,12-13H,8-11H2,(H,21,22)/b7-5+
InChIKeyKMMNLCDHDFIDIG-FNORWQNLSA-N
MW327.36 g/mol
LogP2.97
Rot. Bonds5

About (E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-fluorophenyl)prop-2-enamide

(E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-fluorophenyl)prop-2-enamide (PubChem CID 7761215) has the molecular formula C19H18FNO3 and a molecular weight of 327.36 g/mol. Its IUPAC name is (E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-fluorophenyl)prop-2-enamide
PubChem CID7761215
Molecular FormulaC19H18FNO3
Molecular Weight327.36 g/mol
Exact Mass327.13
IUPAC Name(E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(F)c1)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18FNO3/c20-16-3-1-2-14(12-16)5-7-19(22)21-9-8-15-4-6-17-18(13-15)24-11-10-23-17/h1-7,12-13H,8-11H2,(H,21,22)/b7-5+
InChIKeyKMMNLCDHDFIDIG-FNORWQNLSA-N
XLogP2.97
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.97
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-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide
CID 2677564
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]but-2-enamide
CID 73010512
(E)-3-(3-fluorophenyl)-N-[2-(4-propan-2-ylphenyl)ethyl]prop-2-enamide
CID 7916981
3-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenyl)ethyl]prop-2-enamide
CID 896900
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 16595965
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide
CID 11336383
3-(3-fluorophenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 4810838
(E)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide
CID 24563528
(E)-3-(3-fluorophenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide
CID 108932618
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 74513874
3-(1,3-benzothiazol-2-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]prop-2-enamide
CID 7044085
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-fluorobenzamide
CID 2677541

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-fluorophenyl)prop-2-enamide (CID 7761215) is (E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-fluorophenyl)prop-2-enamide is O=C(/C=C/c1cccc(F)c1)NCCc1ccc2c(c1)OCCO2.
What is the InChIKey of (E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-fluorophenyl)prop-2-enamide?
The InChIKey is KMMNLCDHDFIDIG-FNORWQNLSA-N. The full InChI is InChI=1S/C19H18FNO3/c20-16-3-1-2-14(12-16)5-7-19(22)21-9-8-15-4-6-17-18(13-15)24-11-10-23-17/h1-7,12-13H,8-11H2,(H,21,22)/b7-5+.
What are the key properties of (E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-fluorophenyl)prop-2-enamide?
(E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-fluorophenyl)prop-2-enamide has a molecular weight of 327.36 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 7761215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).