(E)-1-(1,3-benzodioxol-5-yl)-3-[5-bromo-2-(difluoromethoxy)phenyl]prop-2-en-1-one

C17H11BrF2O4 — CID 7947683

IUPAC(E)-1-(1,3-benzodioxol-5-yl)-3-[5-bromo-2-(difluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1cc(Br)ccc1OC(F)F)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H11BrF2O4/c18-12-3-6-14(24-17(19)20)11(7-12)1-4-13(21)10-2-5-15-16(8-10)23-9-22-15/h1-8,17H,9H2/b4-1+
InChIKeyUSJMMHZXQRUTBA-DAFODLJHSA-N
MW397.17 g/mol
LogP4.68
Rot. Bonds5

About (E)-1-(1,3-benzodioxol-5-yl)-3-[5-bromo-2-(difluoromethoxy)phenyl]prop-2-en-1-one

(E)-1-(1,3-benzodioxol-5-yl)-3-[5-bromo-2-(difluoromethoxy)phenyl]prop-2-en-1-one (PubChem CID 7947683) has the molecular formula C17H11BrF2O4 and a molecular weight of 397.17 g/mol. Its IUPAC name is (E)-1-(1,3-benzodioxol-5-yl)-3-[5-bromo-2-(difluoromethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1,3-benzodioxol-5-yl)-3-[5-bromo-2-(difluoromethoxy)phenyl]prop-2-en-1-one
PubChem CID7947683
Molecular FormulaC17H11BrF2O4
Molecular Weight397.17 g/mol
Exact Mass395.98
IUPAC Name(E)-1-(1,3-benzodioxol-5-yl)-3-[5-bromo-2-(difluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1cc(Br)ccc1OC(F)F)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H11BrF2O4/c18-12-3-6-14(24-17(19)20)11(7-12)1-4-13(21)10-2-5-15-16(8-10)23-9-22-15/h1-8,17H,9H2/b4-1+
InChIKeyUSJMMHZXQRUTBA-DAFODLJHSA-N
XLogP4.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.17
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide
CID 99141410
1-(1,3-benzodioxol-5-yl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-en-1-one
CID 4822629
(E)-1-(1,3-benzodioxol-5-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 8858417
(E)-3-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one
CID 8831884
(E)-1-(1,3-benzodioxol-5-yl)-3-(4,5-dibromothiophen-2-yl)prop-2-en-1-one
CID 19568997
(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19568896
N'-[4-(difluoromethoxy)-3-methoxybenzoyl]-1,3-benzodioxole-5-carbohydrazide
CID 9401144
(E)-1-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)prop-2-en-1-one
CID 27113225
N'-[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 55461391
(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxy]prop-2-en-1-one
CID 11149313
(E)-3-[2-(difluoromethoxy)phenyl]-1-(4-phenylphenyl)prop-2-en-1-one
CID 6039064
4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzonitrile
CID 5378026

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-[5-bromo-2-(difluoromethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-[5-bromo-2-(difluoromethoxy)phenyl]prop-2-en-1-one (CID 7947683) is (E)-1-(1,3-benzodioxol-5-yl)-3-[5-bromo-2-(difluoromethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1,3-benzodioxol-5-yl)-3-[5-bromo-2-(difluoromethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(1,3-benzodioxol-5-yl)-3-[5-bromo-2-(difluoromethoxy)phenyl]prop-2-en-1-one is O=C(/C=C/c1cc(Br)ccc1OC(F)F)c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-1-(1,3-benzodioxol-5-yl)-3-[5-bromo-2-(difluoromethoxy)phenyl]prop-2-en-1-one?
The InChIKey is USJMMHZXQRUTBA-DAFODLJHSA-N. The full InChI is InChI=1S/C17H11BrF2O4/c18-12-3-6-14(24-17(19)20)11(7-12)1-4-13(21)10-2-5-15-16(8-10)23-9-22-15/h1-8,17H,9H2/b4-1+.
What are the key properties of (E)-1-(1,3-benzodioxol-5-yl)-3-[5-bromo-2-(difluoromethoxy)phenyl]prop-2-en-1-one?
(E)-1-(1,3-benzodioxol-5-yl)-3-[5-bromo-2-(difluoromethoxy)phenyl]prop-2-en-1-one has a molecular weight of 397.17 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3-benzodioxol-5-yl)-3-[5-bromo-2-(difluoromethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 7947683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).