3-(3,4-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

C17H13F2NO3 — CID 90914729

IUPAC3-(3,4-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
SMILESO=C(C=Cc1ccc(F)c(F)c1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H13F2NO3/c18-13-4-1-11(9-14(13)19)2-6-17(21)20-12-3-5-15-16(10-12)23-8-7-22-15/h1-6,9-10H,7-8H2,(H,20,21)
InChIKeyOZESCVVWKWGORT-UHFFFAOYSA-N
MW317.29 g/mol
LogP3.39
Rot. Bonds3

About 3-(3,4-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

3-(3,4-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide (PubChem CID 90914729) has the molecular formula C17H13F2NO3 and a molecular weight of 317.29 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
PubChem CID90914729
Molecular FormulaC17H13F2NO3
Molecular Weight317.29 g/mol
Exact Mass317.09
IUPAC Name3-(3,4-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
SMILESO=C(C=Cc1ccc(F)c(F)c1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H13F2NO3/c18-13-4-1-11(9-14(13)19)2-6-17(21)20-12-3-5-15-16(10-12)23-8-7-22-15/h1-6,9-10H,7-8H2,(H,20,21)
InChIKeyOZESCVVWKWGORT-UHFFFAOYSA-N
XLogP3.39
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 53.39
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

N,3-bis(3,4-difluorophenyl)prop-2-enamide
CID 71420101
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylprop-2-enamide
CID 732540
(E)-N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 692455
(E)-N-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9042657
(E)-3-(4-cyclopropylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 10149765
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 9097940
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 9398453
(E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-methylphenyl)prop-2-enamide
CID 26712317
N-(3,4-difluorophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 4695232
3-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 72806568
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 1122694
N-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enamide
CID 4106400

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The IUPAC name of 3-(3,4-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide (CID 90914729) is 3-(3,4-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide.
What is the SMILES notation for 3-(3,4-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The canonical SMILES for 3-(3,4-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide is O=C(C=Cc1ccc(F)c(F)c1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(3,4-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The InChIKey is OZESCVVWKWGORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO3/c18-13-4-1-11(9-14(13)19)2-6-17(21)20-12-3-5-15-16(10-12)23-8-7-22-15/h1-6,9-10H,7-8H2,(H,20,21).
What are the key properties of 3-(3,4-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
3-(3,4-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide has a molecular weight of 317.29 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide is sourced from PubChem (CID 90914729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).