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

C13H15ClO2 — CID 177395077

IUPAC(E,5R)-2-chloro-5-hydroxy-1-phenylhept-1-en-3-one
SMILESCC[C@@H](O)CC(=O)/C(Cl)=C\c1ccccc1
InChIInChI=1S/C13H15ClO2/c1-2-11(15)9-13(16)12(14)8-10-6-4-3-5-7-10/h3-8,11,15H,2,9H2,1H3/b12-8+/t11-/m1/s1
InChIKeyCVSWBGPWZJUBRK-OYGDSYQHSA-N
MW238.71 g/mol
LogP3.00
Rot. Bonds5

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

(E,5R)-2-chloro-5-hydroxy-1-phenylhept-1-en-3-one (PubChem CID 177395077) has the molecular formula C13H15ClO2 and a molecular weight of 238.71 g/mol. Its IUPAC name is (E,5R)-2-chloro-5-hydroxy-1-phenylhept-1-en-3-one.

Molecular Properties

Compound Name(E,5R)-2-chloro-5-hydroxy-1-phenylhept-1-en-3-one
PubChem CID177395077
Molecular FormulaC13H15ClO2
Molecular Weight238.71 g/mol
Exact Mass238.08
IUPAC Name(E,5R)-2-chloro-5-hydroxy-1-phenylhept-1-en-3-one
SMILESCC[C@@H](O)CC(=O)/C(Cl)=C\c1ccccc1
InChIInChI=1S/C13H15ClO2/c1-2-11(15)9-13(16)12(14)8-10-6-4-3-5-7-10/h3-8,11,15H,2,9H2,1H3/b12-8+/t11-/m1/s1
InChIKeyCVSWBGPWZJUBRK-OYGDSYQHSA-N
XLogP3.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 53.00
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-phenylhex-1-en-3-one
CID 177494655
(E)-2-chloro-3-phenylprop-2-enamide
CID 909679
benzyl (3S)-3-hydroxypentanoate
CID 131888436
2-chloro-N-(ethylsulfonylmethyl)-3-phenylprop-2-enamide
CID 88653482
3-hydroxypentanoic acid;phthalic acid
CID 68926664
(2R)-1-(benzylideneamino)butan-2-ol
CID 99912472
(4-methyl-2-propan-2-ylhex-1-enyl)benzene
CID 90737119
(2-chloro-4-methylpent-1-enyl)benzene
CID 175414445
2-benzylidene-3-ethylbutanedioic acid
CID 54436000
ethyl (Z)-4-chloro-3,3-difluoro-5-phenylpent-4-enoate
CID 10989470
(Z)-2-methyl-3-phenylprop-2-enoyl chloride
CID 5355069
(Z)-N-butan-2-yl-2-fluoro-3-phenylprop-2-enamide
CID 155664674

Frequently Asked Questions

What is the IUPAC name of (E,5R)-2-chloro-5-hydroxy-1-phenylhept-1-en-3-one?
The IUPAC name of (E,5R)-2-chloro-5-hydroxy-1-phenylhept-1-en-3-one (CID 177395077) is (E,5R)-2-chloro-5-hydroxy-1-phenylhept-1-en-3-one.
What is the SMILES notation for (E,5R)-2-chloro-5-hydroxy-1-phenylhept-1-en-3-one?
The canonical SMILES for (E,5R)-2-chloro-5-hydroxy-1-phenylhept-1-en-3-one is CC[C@@H](O)CC(=O)/C(Cl)=C\c1ccccc1.
What is the InChIKey of (E,5R)-2-chloro-5-hydroxy-1-phenylhept-1-en-3-one?
The InChIKey is CVSWBGPWZJUBRK-OYGDSYQHSA-N. The full InChI is InChI=1S/C13H15ClO2/c1-2-11(15)9-13(16)12(14)8-10-6-4-3-5-7-10/h3-8,11,15H,2,9H2,1H3/b12-8+/t11-/m1/s1.
What are the key properties of (E,5R)-2-chloro-5-hydroxy-1-phenylhept-1-en-3-one?
(E,5R)-2-chloro-5-hydroxy-1-phenylhept-1-en-3-one has a molecular weight of 238.71 g/mol, XLogP of 3.00, 5 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-phenylhept-1-en-3-one is sourced from PubChem (CID 177395077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).