(E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide

C18H14BrF2NO4 — CID 16597702

IUPAC(E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1OC(F)F)Nc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C18H14BrF2NO4/c19-12-9-15-16(25-8-7-24-15)10-13(12)22-17(23)6-5-11-3-1-2-4-14(11)26-18(20)21/h1-6,9-10,18H,7-8H2,(H,22,23)/b6-5+
InChIKeyKAORBOUFNSYKJO-AATRIKPKSA-N
MW426.21 g/mol
LogP4.47
Rot. Bonds5

About (E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide

(E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide (PubChem CID 16597702) has the molecular formula C18H14BrF2NO4 and a molecular weight of 426.21 g/mol. Its IUPAC name is (E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
PubChem CID16597702
Molecular FormulaC18H14BrF2NO4
Molecular Weight426.21 g/mol
Exact Mass425.01
IUPAC Name(E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1OC(F)F)Nc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C18H14BrF2NO4/c19-12-9-15-16(25-8-7-24-15)10-13(12)22-17(23)6-5-11-3-1-2-4-14(11)26-18(20)21/h1-6,9-10,18H,7-8H2,(H,22,23)/b6-5+
InChIKeyKAORBOUFNSYKJO-AATRIKPKSA-N
XLogP4.47
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.21
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 27675118
(E)-N-(2,4-dibromophenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 16591585
(E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(furan-2-yl)prop-2-enamide
CID 6215097
(E)-3-[2-(difluoromethoxy)phenyl]-N-(2,4-dimorpholin-4-ylphenyl)prop-2-enamide
CID 16598411
3-[2-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)prop-2-enamide
CID 55727691
(E)-N-(5-chloro-2,4-dimethoxyphenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 16594479
(E)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 18198191
(E)-N-(5-chloro-2-pyrrolidin-1-ylphenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 16597489
N-[4-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide
CID 24601687
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(difluoromethoxy)benzamide
CID 24556582
(E)-3-[2-(difluoromethoxy)phenyl]-N-[3-(methylcarbamoylamino)phenyl]prop-2-enamide
CID 36824573
(E)-N-[2-(difluoromethoxy)phenyl]-3-(2-nitrophenyl)prop-2-enamide
CID 17395073

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide (CID 16597702) is (E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide is O=C(/C=C/c1ccccc1OC(F)F)Nc1cc2c(cc1Br)OCCO2.
What is the InChIKey of (E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide?
The InChIKey is KAORBOUFNSYKJO-AATRIKPKSA-N. The full InChI is InChI=1S/C18H14BrF2NO4/c19-12-9-15-16(25-8-7-24-15)10-13(12)22-17(23)6-5-11-3-1-2-4-14(11)26-18(20)21/h1-6,9-10,18H,7-8H2,(H,22,23)/b6-5+.
What are the key properties of (E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide?
(E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 426.21 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 16597702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).