(E)-3-(2-bromo-6-fluorophenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one

C17H12BrFO2 — CID 170838357

IUPAC(E)-3-(2-bromo-6-fluorophenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1c(F)cccc1Br)c1ccc2c(c1)CCO2
InChIInChI=1S/C17H12BrFO2/c18-14-2-1-3-15(19)13(14)5-6-16(20)11-4-7-17-12(10-11)8-9-21-17/h1-7,10H,8-9H2/b6-5+
InChIKeyVKEJWQVJDBSIKF-AATRIKPKSA-N
MW347.18 g/mol
LogP4.42
Rot. Bonds3

About (E)-3-(2-bromo-6-fluorophenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one

(E)-3-(2-bromo-6-fluorophenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one (PubChem CID 170838357) has the molecular formula C17H12BrFO2 and a molecular weight of 347.18 g/mol. Its IUPAC name is (E)-3-(2-bromo-6-fluorophenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-bromo-6-fluorophenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one
PubChem CID170838357
Molecular FormulaC17H12BrFO2
Molecular Weight347.18 g/mol
Exact Mass346.00
IUPAC Name(E)-3-(2-bromo-6-fluorophenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1c(F)cccc1Br)c1ccc2c(c1)CCO2
InChIInChI=1S/C17H12BrFO2/c18-14-2-1-3-15(19)13(14)5-6-16(20)11-4-7-17-12(10-11)8-9-21-17/h1-7,10H,8-9H2/b6-5+
InChIKeyVKEJWQVJDBSIKF-AATRIKPKSA-N
XLogP4.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-(2-hydroxyphenyl)prop-2-en-1-one
CID 170838343
(3-bromo-2,6-difluorophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 106944382
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 5028469
2,3-dihydro-1-benzofuran-5-yl-(2-fluoro-6-methoxyphenyl)methanone
CID 65434765
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 156783239
(E)-3-[4-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxoprop-1-enyl]-1-methylpyrrol-2-yl]-N-hydroxyprop-2-enamide
CID 24851072
N-(2-fluorophenyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 110693454
(E)-N-cyclobutyl-4-(2,3-dihydro-1-benzofuran-5-yl)-4-oxobut-2-enamide
CID 171527682
(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
CID 8831897
(2-bromo-6-fluorophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanol
CID 114560436
2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 676583
(E)-3-anthracen-9-yl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 6062819

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromo-6-fluorophenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-bromo-6-fluorophenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one (CID 170838357) is (E)-3-(2-bromo-6-fluorophenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-bromo-6-fluorophenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-bromo-6-fluorophenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one is O=C(/C=C/c1c(F)cccc1Br)c1ccc2c(c1)CCO2.
What is the InChIKey of (E)-3-(2-bromo-6-fluorophenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one?
The InChIKey is VKEJWQVJDBSIKF-AATRIKPKSA-N. The full InChI is InChI=1S/C17H12BrFO2/c18-14-2-1-3-15(19)13(14)5-6-16(20)11-4-7-17-12(10-11)8-9-21-17/h1-7,10H,8-9H2/b6-5+.
What are the key properties of (E)-3-(2-bromo-6-fluorophenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one?
(E)-3-(2-bromo-6-fluorophenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one has a molecular weight of 347.18 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromo-6-fluorophenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one is sourced from PubChem (CID 170838357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).