N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-3,4-difluorobenzamide

C19H17F2NO3 — CID 110712183

IUPACN-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-3,4-difluorobenzamide
SMILESO=C(NCC/C=C/c1ccc2c(c1)OCCO2)c1ccc(F)c(F)c1
InChIInChI=1S/C19H17F2NO3/c20-15-6-5-14(12-16(15)21)19(23)22-8-2-1-3-13-4-7-17-18(11-13)25-10-9-24-17/h1,3-7,11-12H,2,8-10H2,(H,22,23)/b3-1+
InChIKeyWYPAORLVWWSAJU-HNQUOIGGSA-N
MW345.35 g/mol
LogP3.57
Rot. Bonds5

About N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-3,4-difluorobenzamide

N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-3,4-difluorobenzamide (PubChem CID 110712183) has the molecular formula C19H17F2NO3 and a molecular weight of 345.35 g/mol. Its IUPAC name is N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-3,4-difluorobenzamide
PubChem CID110712183
Molecular FormulaC19H17F2NO3
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC NameN-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-3,4-difluorobenzamide
SMILESO=C(NCC/C=C/c1ccc2c(c1)OCCO2)c1ccc(F)c(F)c1
InChIInChI=1S/C19H17F2NO3/c20-15-6-5-14(12-16(15)21)19(23)22-8-2-1-3-13-4-7-17-18(11-13)25-10-9-24-17/h1,3-7,11-12H,2,8-10H2,(H,22,23)/b3-1+
InChIKeyWYPAORLVWWSAJU-HNQUOIGGSA-N
XLogP3.57
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-2-phenylacetamide
CID 110712178
N-[2-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]ethyl]-3,4-difluorobenzamide
CID 113063065
N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-3-methylbutanamide
CID 110712161
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-fluoro-4-methylbenzamide
CID 17450089
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,4-difluorobenzamide
CID 110787075
N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3,4-difluorobenzamide
CID 97042754
N-(6-aminohexyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 107843665
N-[2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]ethyl]-3,4-difluorobenzamide
CID 113055124
N-[2-(1,3-dioxolan-2-yl)ethyl]-3,4-difluorobenzamide
CID 110369952
N-(3-cyanopropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 62665672
3-(3,4-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 90914729
N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]propane-1-sulfonamide
CID 110712192

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-3,4-difluorobenzamide?
The IUPAC name of N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-3,4-difluorobenzamide (CID 110712183) is N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-3,4-difluorobenzamide is O=C(NCC/C=C/c1ccc2c(c1)OCCO2)c1ccc(F)c(F)c1.
What is the InChIKey of N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-3,4-difluorobenzamide?
The InChIKey is WYPAORLVWWSAJU-HNQUOIGGSA-N. The full InChI is InChI=1S/C19H17F2NO3/c20-15-6-5-14(12-16(15)21)19(23)22-8-2-1-3-13-4-7-17-18(11-13)25-10-9-24-17/h1,3-7,11-12H,2,8-10H2,(H,22,23)/b3-1+.
What are the key properties of N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-3,4-difluorobenzamide?
N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-3,4-difluorobenzamide has a molecular weight of 345.35 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-3,4-difluorobenzamide is sourced from PubChem (CID 110712183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).