(E)-3-(7-bromo-1,3-benzodioxol-5-yl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one

C16H13BrO4 — CID 9034061

IUPAC(E)-3-(7-bromo-1,3-benzodioxol-5-yl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one
SMILESCc1cc(C(=O)/C=C/c2cc(Br)c3c(c2)OCO3)c(C)o1
InChIInChI=1S/C16H13BrO4/c1-9-5-12(10(2)21-9)14(18)4-3-11-6-13(17)16-15(7-11)19-8-20-16/h3-7H,8H2,1-2H3/b4-3+
InChIKeySTUGIFNTWADYKR-ONEGZZNKSA-N
MW349.18 g/mol
LogP4.28
Rot. Bonds3

About (E)-3-(7-bromo-1,3-benzodioxol-5-yl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one

(E)-3-(7-bromo-1,3-benzodioxol-5-yl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one (PubChem CID 9034061) has the molecular formula C16H13BrO4 and a molecular weight of 349.18 g/mol. Its IUPAC name is (E)-3-(7-bromo-1,3-benzodioxol-5-yl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(7-bromo-1,3-benzodioxol-5-yl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one
PubChem CID9034061
Molecular FormulaC16H13BrO4
Molecular Weight349.18 g/mol
Exact Mass348.00
IUPAC Name(E)-3-(7-bromo-1,3-benzodioxol-5-yl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one
SMILESCc1cc(C(=O)/C=C/c2cc(Br)c3c(c2)OCO3)c(C)o1
InChIInChI=1S/C16H13BrO4/c1-9-5-12(10(2)21-9)14(18)4-3-11-6-13(17)16-15(7-11)19-8-20-16/h3-7H,8H2,1-2H3/b4-3+
InChIKeySTUGIFNTWADYKR-ONEGZZNKSA-N
XLogP4.28
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 54.28
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-(3,5-dimethoxyphenyl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one
CID 9034073
(E)-4-(7-bromo-1,3-benzodioxol-5-yl)but-3-en-2-ol
CID 103971341
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 9211512
3-(7-methyl-1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 123758547
(E)-3-(4-chlorophenyl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one
CID 9033858
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylphenyl)prop-2-en-1-one
CID 9448365
4-bromo-6-[(Z)-2-nitroprop-1-enyl]-1,3-benzodioxole
CID 5358503
4-(7-bromo-1,3-benzodioxol-5-yl)but-3-en-1-amine
CID 76996859
(E)-1-(3,4-dimethylphenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 8858255
(E)-4-(7-bromo-1,3-benzodioxol-5-yl)-3-methylbut-3-en-2-ol
CID 103091014
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,5-dimethylfuran-3-yl)methanone
CID 43463533
7-bromo-1,3-benzodioxole-5-carboxylic acid
CID 4739141

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-bromo-1,3-benzodioxol-5-yl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(7-bromo-1,3-benzodioxol-5-yl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one (CID 9034061) is (E)-3-(7-bromo-1,3-benzodioxol-5-yl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(7-bromo-1,3-benzodioxol-5-yl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(7-bromo-1,3-benzodioxol-5-yl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one is Cc1cc(C(=O)/C=C/c2cc(Br)c3c(c2)OCO3)c(C)o1.
What is the InChIKey of (E)-3-(7-bromo-1,3-benzodioxol-5-yl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one?
The InChIKey is STUGIFNTWADYKR-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H13BrO4/c1-9-5-12(10(2)21-9)14(18)4-3-11-6-13(17)16-15(7-11)19-8-20-16/h3-7H,8H2,1-2H3/b4-3+.
What are the key properties of (E)-3-(7-bromo-1,3-benzodioxol-5-yl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one?
(E)-3-(7-bromo-1,3-benzodioxol-5-yl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one has a molecular weight of 349.18 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-bromo-1,3-benzodioxol-5-yl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one is sourced from PubChem (CID 9034061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).