(E)-1-(2-hydroxyphenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)prop-2-en-1-one

C15H12O2 — CID 71749251

IUPAC(E)-1-(2-hydroxyphenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)prop-2-en-1-one
SMILES[2H]c1c([2H])c([2H])c(/C=C/C(=O)c2ccccc2O)c([2H])c1[2H]
InChIInChI=1S/C15H12O2/c16-14-9-5-4-8-13(14)15(17)11-10-12-6-2-1-3-7-12/h1-11,16H/b11-10+/i1D,2D,3D,6D,7D
InChIKeyAETKQQBRKSELEL-CDTMZHDGSA-N
MW229.29 g/mol
LogP3.29
Rot. Bonds3

About (E)-1-(2-hydroxyphenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)prop-2-en-1-one

(E)-1-(2-hydroxyphenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)prop-2-en-1-one (PubChem CID 71749251) has the molecular formula C15H12O2 and a molecular weight of 229.29 g/mol. Its IUPAC name is (E)-1-(2-hydroxyphenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-hydroxyphenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)prop-2-en-1-one
PubChem CID71749251
Molecular FormulaC15H12O2
Molecular Weight229.29 g/mol
Exact Mass229.12
IUPAC Name(E)-1-(2-hydroxyphenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)prop-2-en-1-one
SMILES[2H]c1c([2H])c([2H])c(/C=C/C(=O)c2ccccc2O)c([2H])c1[2H]
InChIInChI=1S/C15H12O2/c16-14-9-5-4-8-13(14)15(17)11-10-12-6-2-1-3-7-12/h1-11,16H/b11-10+/i1D,2D,3D,6D,7D
InChIKeyAETKQQBRKSELEL-CDTMZHDGSA-N
XLogP3.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.29
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 25861
4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 5272792
(E)-1-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 5270542
(E)-3-(2,3,4,5,6-pentadeuteriophenyl)(2,3-13C2)prop-2-enoic acid
CID 102009729
3-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 11043762
(E)-1-(2-chlorophenyl)-3-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 155677993
2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]benzoic acid
CID 127260328
(E)-1-(2-fluorophenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 10399428
(E)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 18990388
(E)-1-(2-hydroxyphenyl)-3-(1H-indol-5-yl)prop-2-en-1-one
CID 118909598
3-(1-benzofuran-5-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 142655195
1-(4-chloro-2,5-dihydroxyphenyl)-3-phenylprop-2-en-1-one
CID 174535088

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-hydroxyphenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2-hydroxyphenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)prop-2-en-1-one (CID 71749251) is (E)-1-(2-hydroxyphenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-hydroxyphenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-hydroxyphenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)prop-2-en-1-one is [2H]c1c([2H])c([2H])c(/C=C/C(=O)c2ccccc2O)c([2H])c1[2H].
What is the InChIKey of (E)-1-(2-hydroxyphenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)prop-2-en-1-one?
The InChIKey is AETKQQBRKSELEL-CDTMZHDGSA-N. The full InChI is InChI=1S/C15H12O2/c16-14-9-5-4-8-13(14)15(17)11-10-12-6-2-1-3-7-12/h1-11,16H/b11-10+/i1D,2D,3D,6D,7D.
What are the key properties of (E)-1-(2-hydroxyphenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)prop-2-en-1-one?
(E)-1-(2-hydroxyphenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)prop-2-en-1-one has a molecular weight of 229.29 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-hydroxyphenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)prop-2-en-1-one is sourced from PubChem (CID 71749251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).