[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate

C19H16FNO5 — CID 8021239

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(F)c1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H16FNO5/c20-14-3-1-2-13(10-14)4-7-19(23)26-12-18(22)21-15-5-6-16-17(11-15)25-9-8-24-16/h1-7,10-11H,8-9,12H2,(H,21,22)/b7-4+
InChIKeyGFASXOJBWAQJCE-QPJJXVBHSA-N
MW357.34 g/mol
LogP2.79
Rot. Bonds5

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate (PubChem CID 8021239) has the molecular formula C19H16FNO5 and a molecular weight of 357.34 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
PubChem CID8021239
Molecular FormulaC19H16FNO5
Molecular Weight357.34 g/mol
Exact Mass357.10
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(F)c1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H16FNO5/c20-14-3-1-2-13(10-14)4-7-19(23)26-12-18(22)21-15-5-6-16-17(11-15)25-9-8-24-16/h1-7,10-11H,8-9,12H2,(H,21,22)/b7-4+
InChIKeyGFASXOJBWAQJCE-QPJJXVBHSA-N
XLogP2.79
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724963
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623700
[2-(3,4-difluoroanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724886
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 2548942
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(3-phenoxyphenyl)prop-2-enoate
CID 8925714
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849454
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2552357
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 9230923
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-pent-2-enoate
CID 8673273
[2-(4-ethoxyanilino)-2-oxoethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 3615906
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021412
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516068

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate (CID 8021239) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1cccc(F)c1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The InChIKey is GFASXOJBWAQJCE-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H16FNO5/c20-14-3-1-2-13(10-14)4-7-19(23)26-12-18(22)21-15-5-6-16-17(11-15)25-9-8-24-16/h1-7,10-11H,8-9,12H2,(H,21,22)/b7-4+.
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate has a molecular weight of 357.34 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 8021239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).