(E,5R)-2-chloro-5-hydroxy-1-phenylhex-1-en-3-one

C12H13ClO2 — CID 177494655

IUPAC(E,5R)-2-chloro-5-hydroxy-1-phenylhex-1-en-3-one
SMILESC[C@@H](O)CC(=O)/C(Cl)=C\c1ccccc1
InChIInChI=1S/C12H13ClO2/c1-9(14)7-12(15)11(13)8-10-5-3-2-4-6-10/h2-6,8-9,14H,7H2,1H3/b11-8+/t9-/m1/s1
InChIKeyDEZQOHHPJJYSPS-FJUNDMEASA-N
MW224.69 g/mol
LogP2.61
Rot. Bonds4

About (E,5R)-2-chloro-5-hydroxy-1-phenylhex-1-en-3-one

(E,5R)-2-chloro-5-hydroxy-1-phenylhex-1-en-3-one (PubChem CID 177494655) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is (E,5R)-2-chloro-5-hydroxy-1-phenylhex-1-en-3-one.

Molecular Properties

Compound Name(E,5R)-2-chloro-5-hydroxy-1-phenylhex-1-en-3-one
PubChem CID177494655
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Name(E,5R)-2-chloro-5-hydroxy-1-phenylhex-1-en-3-one
SMILESC[C@@H](O)CC(=O)/C(Cl)=C\c1ccccc1
InChIInChI=1S/C12H13ClO2/c1-9(14)7-12(15)11(13)8-10-5-3-2-4-6-10/h2-6,8-9,14H,7H2,1H3/b11-8+/t9-/m1/s1
InChIKeyDEZQOHHPJJYSPS-FJUNDMEASA-N
XLogP2.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E,5R)-2-chloro-5-hydroxy-1-phenylhept-1-en-3-one
CID 177395077
(2-chloro-4-methylpent-1-enyl)benzene
CID 175414445
(E)-2-chloro-3-phenylprop-2-enamide
CID 909679
(Z)-2-methyl-3-phenylprop-2-enoyl chloride
CID 5355069
(3R)-3-hydroxy-1-phenylbutan-1-one
CID 5324981
(E)-6-methyl-1,2-diphenylhept-1-ene-3,4-dione
CID 102352907
2-hydroxypropyl 2-methyl-3-phenylprop-2-enoate
CID 175381325
2-chloro-N-(ethylsulfonylmethyl)-3-phenylprop-2-enamide
CID 88653482
(Z)-3-chloro-N,N-dimethyl-4-phenylbut-3-en-2-amine
CID 100948034
(3E)-3-benzylidenepentan-2-ol
CID 135080947
[(Z)-3-chloro-4-phenylbut-3-en-2-yl] acetate
CID 10823055
benzyl 3-hydroxybutanoate
CID 562226

Frequently Asked Questions

What is the IUPAC name of (E,5R)-2-chloro-5-hydroxy-1-phenylhex-1-en-3-one?
The IUPAC name of (E,5R)-2-chloro-5-hydroxy-1-phenylhex-1-en-3-one (CID 177494655) is (E,5R)-2-chloro-5-hydroxy-1-phenylhex-1-en-3-one.
What is the SMILES notation for (E,5R)-2-chloro-5-hydroxy-1-phenylhex-1-en-3-one?
The canonical SMILES for (E,5R)-2-chloro-5-hydroxy-1-phenylhex-1-en-3-one is C[C@@H](O)CC(=O)/C(Cl)=C\c1ccccc1.
What is the InChIKey of (E,5R)-2-chloro-5-hydroxy-1-phenylhex-1-en-3-one?
The InChIKey is DEZQOHHPJJYSPS-FJUNDMEASA-N. The full InChI is InChI=1S/C12H13ClO2/c1-9(14)7-12(15)11(13)8-10-5-3-2-4-6-10/h2-6,8-9,14H,7H2,1H3/b11-8+/t9-/m1/s1.
What are the key properties of (E,5R)-2-chloro-5-hydroxy-1-phenylhex-1-en-3-one?
(E,5R)-2-chloro-5-hydroxy-1-phenylhex-1-en-3-one has a molecular weight of 224.69 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R)-2-chloro-5-hydroxy-1-phenylhex-1-en-3-one is sourced from PubChem (CID 177494655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).