(E)-3-(3,5-difluoro-4-hydroxyphenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one

C17H12F2O3 — CID 127049283

IUPAC(E)-3-(3,5-difluoro-4-hydroxyphenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc(F)c(O)c(F)c1)c1ccc2c(c1)CCO2
InChIInChI=1S/C17H12F2O3/c18-13-7-10(8-14(19)17(13)21)1-3-15(20)11-2-4-16-12(9-11)5-6-22-16/h1-4,7-9,21H,5-6H2/b3-1+
InChIKeyMLBDMYBFZQMNQS-HNQUOIGGSA-N
MW302.28 g/mol
LogP3.50
Rot. Bonds3

About (E)-3-(3,5-difluoro-4-hydroxyphenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one

(E)-3-(3,5-difluoro-4-hydroxyphenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one (PubChem CID 127049283) has the molecular formula C17H12F2O3 and a molecular weight of 302.28 g/mol. Its IUPAC name is (E)-3-(3,5-difluoro-4-hydroxyphenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,5-difluoro-4-hydroxyphenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one
PubChem CID127049283
Molecular FormulaC17H12F2O3
Molecular Weight302.28 g/mol
Exact Mass302.08
IUPAC Name(E)-3-(3,5-difluoro-4-hydroxyphenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc(F)c(O)c(F)c1)c1ccc2c(c1)CCO2
InChIInChI=1S/C17H12F2O3/c18-13-7-10(8-14(19)17(13)21)1-3-15(20)11-2-4-16-12(9-11)5-6-22-16/h1-4,7-9,21H,5-6H2/b3-1+
InChIKeyMLBDMYBFZQMNQS-HNQUOIGGSA-N
XLogP3.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(4-Fluorophenyl)methoxy]phenyl]ethanone
CID 2737276
(R)-Bitalin A
CID 12414277
Eupomatenoid 6
CID 6261723
1-Benzofuran-5-ylmethanol
CID 2795179
1-(4-((3-Methylphenyl)methoxy)phenyl)ethan-1-one
CID 5200303
Licoagrochalcone D
CID 5318991
4-Methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]benzaldehyde
CID 842714
(E)-1-(4-hydroxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 5348419
3-(4-Hydroxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 23345320
Tremetone
CID 78673
Ethanone, 1-[2,3-dihydro-2-(1-methylethenyl)-5-benzofuranyl]-
CID 317196
1-(2-Methyl-2,3-dihydro-1-benzofuran-5-yl)ethan-1-one
CID 42799

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-difluoro-4-hydroxyphenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,5-difluoro-4-hydroxyphenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one (CID 127049283) is (E)-3-(3,5-difluoro-4-hydroxyphenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,5-difluoro-4-hydroxyphenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,5-difluoro-4-hydroxyphenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one is O=C(/C=C/c1cc(F)c(O)c(F)c1)c1ccc2c(c1)CCO2.
What is the InChIKey of (E)-3-(3,5-difluoro-4-hydroxyphenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one?
The InChIKey is MLBDMYBFZQMNQS-HNQUOIGGSA-N. The full InChI is InChI=1S/C17H12F2O3/c18-13-7-10(8-14(19)17(13)21)1-3-15(20)11-2-4-16-12(9-11)5-6-22-16/h1-4,7-9,21H,5-6H2/b3-1+.
What are the key properties of (E)-3-(3,5-difluoro-4-hydroxyphenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one?
(E)-3-(3,5-difluoro-4-hydroxyphenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one has a molecular weight of 302.28 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-difluoro-4-hydroxyphenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one is sourced from PubChem (CID 127049283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).