(E)-1-(3,4-dihydroxyphenyl)-6-phenylhex-1-en-3-one

C18H18O3 — CID 14407195

IUPAC(E)-1-(3,4-dihydroxyphenyl)-6-phenylhex-1-en-3-one
SMILESO=C(/C=C/c1ccc(O)c(O)c1)CCCc1ccccc1
InChIInChI=1S/C18H18O3/c19-16(8-4-7-14-5-2-1-3-6-14)11-9-15-10-12-17(20)18(21)13-15/h1-3,5-6,9-13,20-21H,4,7-8H2/b11-9+
InChIKeyBKOOGPJYPVGVMG-PKNBQFBNSA-N
MW282.34 g/mol
LogP3.70
Rot. Bonds6

About (E)-1-(3,4-dihydroxyphenyl)-6-phenylhex-1-en-3-one

(E)-1-(3,4-dihydroxyphenyl)-6-phenylhex-1-en-3-one (PubChem CID 14407195) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is (E)-1-(3,4-dihydroxyphenyl)-6-phenylhex-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(3,4-dihydroxyphenyl)-6-phenylhex-1-en-3-one
PubChem CID14407195
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name(E)-1-(3,4-dihydroxyphenyl)-6-phenylhex-1-en-3-one
SMILESO=C(/C=C/c1ccc(O)c(O)c1)CCCc1ccccc1
InChIInChI=1S/C18H18O3/c19-16(8-4-7-14-5-2-1-3-6-14)11-9-15-10-12-17(20)18(21)13-15/h1-3,5-6,9-13,20-21H,4,7-8H2/b11-9+
InChIKeyBKOOGPJYPVGVMG-PKNBQFBNSA-N
XLogP3.70
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-hydroxyphenyl)-7-phenylhept-1-en-3-one
CID 57115051
(E)-1-(4-nitrophenyl)-6-phenylhex-1-en-3-one
CID 11426428
1-(4-hydroxy-3-methoxyphenyl)-5-phenylpent-1-en-3-one
CID 54335344
(E)-1-(4-hydroxy-3-methoxyphenyl)-5-phenylpent-1-en-3-one
CID 11550934
4-[(E)-2-(3-phenylpropylsulfinyl)ethenyl]benzene-1,2-diol
CID 90675396
(Z)-N-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 23275357
4-[(E)-4-phenylbut-1-enyl]benzene-1,2-diol
CID 19968506
(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-phenylbutanoic acid;2-phenylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 175919948
1-(3,4-dihydroxyphenyl)-8-(dimethylamino)oct-1-en-3-one
CID 54556535
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
(2-phenylacetyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162739375
4-[(E)-3-(3-phenylpropoxy)prop-1-enyl]benzene-1,2-diol
CID 155226855

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dihydroxyphenyl)-6-phenylhex-1-en-3-one?
The IUPAC name of (E)-1-(3,4-dihydroxyphenyl)-6-phenylhex-1-en-3-one (CID 14407195) is (E)-1-(3,4-dihydroxyphenyl)-6-phenylhex-1-en-3-one.
What is the SMILES notation for (E)-1-(3,4-dihydroxyphenyl)-6-phenylhex-1-en-3-one?
The canonical SMILES for (E)-1-(3,4-dihydroxyphenyl)-6-phenylhex-1-en-3-one is O=C(/C=C/c1ccc(O)c(O)c1)CCCc1ccccc1.
What is the InChIKey of (E)-1-(3,4-dihydroxyphenyl)-6-phenylhex-1-en-3-one?
The InChIKey is BKOOGPJYPVGVMG-PKNBQFBNSA-N. The full InChI is InChI=1S/C18H18O3/c19-16(8-4-7-14-5-2-1-3-6-14)11-9-15-10-12-17(20)18(21)13-15/h1-3,5-6,9-13,20-21H,4,7-8H2/b11-9+.
What are the key properties of (E)-1-(3,4-dihydroxyphenyl)-6-phenylhex-1-en-3-one?
(E)-1-(3,4-dihydroxyphenyl)-6-phenylhex-1-en-3-one has a molecular weight of 282.34 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dihydroxyphenyl)-6-phenylhex-1-en-3-one is sourced from PubChem (CID 14407195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).