(E,2S)-2-hydroxy-1,7-diphenylhept-4-en-3-one

C19H20O2 — CID 163184099

IUPAC(E,2S)-2-hydroxy-1,7-diphenylhept-4-en-3-one
SMILESO=C(/C=C/CCc1ccccc1)[C@@H](O)Cc1ccccc1
InChIInChI=1S/C19H20O2/c20-18(19(21)15-17-12-5-2-6-13-17)14-8-7-11-16-9-3-1-4-10-16/h1-6,8-10,12-14,19,21H,7,11,15H2/b14-8+/t19-/m0/s1
InChIKeyXNHFFOOEDDLOJY-MOXPCZPISA-N
MW280.37 g/mol
LogP3.35
Rot. Bonds7

About (E,2S)-2-hydroxy-1,7-diphenylhept-4-en-3-one

(E,2S)-2-hydroxy-1,7-diphenylhept-4-en-3-one (PubChem CID 163184099) has the molecular formula C19H20O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is (E,2S)-2-hydroxy-1,7-diphenylhept-4-en-3-one.

Molecular Properties

Compound Name(E,2S)-2-hydroxy-1,7-diphenylhept-4-en-3-one
PubChem CID163184099
Molecular FormulaC19H20O2
Molecular Weight280.37 g/mol
Exact Mass280.15
IUPAC Name(E,2S)-2-hydroxy-1,7-diphenylhept-4-en-3-one
SMILESO=C(/C=C/CCc1ccccc1)[C@@H](O)Cc1ccccc1
InChIInChI=1S/C19H20O2/c20-18(19(21)15-17-12-5-2-6-13-17)14-8-7-11-16-9-3-1-4-10-16/h1-6,8-10,12-14,19,21H,7,11,15H2/b14-8+/t19-/m0/s1
InChIKeyXNHFFOOEDDLOJY-MOXPCZPISA-N
XLogP3.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.35
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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Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-hydroxy-1,7-diphenylhept-4-en-3-one?
The IUPAC name of (E,2S)-2-hydroxy-1,7-diphenylhept-4-en-3-one (CID 163184099) is (E,2S)-2-hydroxy-1,7-diphenylhept-4-en-3-one.
What is the SMILES notation for (E,2S)-2-hydroxy-1,7-diphenylhept-4-en-3-one?
The canonical SMILES for (E,2S)-2-hydroxy-1,7-diphenylhept-4-en-3-one is O=C(/C=C/CCc1ccccc1)[C@@H](O)Cc1ccccc1.
What is the InChIKey of (E,2S)-2-hydroxy-1,7-diphenylhept-4-en-3-one?
The InChIKey is XNHFFOOEDDLOJY-MOXPCZPISA-N. The full InChI is InChI=1S/C19H20O2/c20-18(19(21)15-17-12-5-2-6-13-17)14-8-7-11-16-9-3-1-4-10-16/h1-6,8-10,12-14,19,21H,7,11,15H2/b14-8+/t19-/m0/s1.
What are the key properties of (E,2S)-2-hydroxy-1,7-diphenylhept-4-en-3-one?
(E,2S)-2-hydroxy-1,7-diphenylhept-4-en-3-one has a molecular weight of 280.37 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-hydroxy-1,7-diphenylhept-4-en-3-one is sourced from PubChem (CID 163184099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).