(E)-6-(2-chloro-4-hydroxyphenyl)hex-5-ene-2,4-dione

C12H11ClO3 — CID 67106842

IUPAC(E)-6-(2-chloro-4-hydroxyphenyl)hex-5-ene-2,4-dione
SMILESCC(=O)CC(=O)/C=C/c1ccc(O)cc1Cl
InChIInChI=1S/C12H11ClO3/c1-8(14)6-10(15)4-2-9-3-5-11(16)7-12(9)13/h2-5,7,16H,6H2,1H3/b4-2+
InChIKeyWSPMQENUPJNFQG-DUXPYHPUSA-N
MW238.67 g/mol
LogP2.61
Rot. Bonds4

About (E)-6-(2-chloro-4-hydroxyphenyl)hex-5-ene-2,4-dione

(E)-6-(2-chloro-4-hydroxyphenyl)hex-5-ene-2,4-dione (PubChem CID 67106842) has the molecular formula C12H11ClO3 and a molecular weight of 238.67 g/mol. Its IUPAC name is (E)-6-(2-chloro-4-hydroxyphenyl)hex-5-ene-2,4-dione.

Molecular Properties

Compound Name(E)-6-(2-chloro-4-hydroxyphenyl)hex-5-ene-2,4-dione
PubChem CID67106842
Molecular FormulaC12H11ClO3
Molecular Weight238.67 g/mol
Exact Mass238.04
IUPAC Name(E)-6-(2-chloro-4-hydroxyphenyl)hex-5-ene-2,4-dione
SMILESCC(=O)CC(=O)/C=C/c1ccc(O)cc1Cl
InChIInChI=1S/C12H11ClO3/c1-8(14)6-10(15)4-2-9-3-5-11(16)7-12(9)13/h2-5,7,16H,6H2,1H3/b4-2+
InChIKeyWSPMQENUPJNFQG-DUXPYHPUSA-N
XLogP2.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1E,6E)-1-(2-chloro-4-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 44538344
1-(2-chloro-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67106678
N-[3-(2-chloro-4-hydroxyphenyl)prop-2-enyl]acetamide
CID 169465018
1-[2-chloro-4-(dimethylamino)phenyl]-7-(4-hydroxy-2-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67107539
6-(2-hydroxyphenyl)hex-5-ene-2,4-dione
CID 91017486
1-(2,4-dichlorophenyl)pent-1-en-3-one
CID 142778018
1-(2,4-dichlorophenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68550268
(1E,6E)-1-(2,5-dihydroxyphenyl)-7-(3-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 155518714
(E)-3-(2-chloro-4-hydroxyphenyl)prop-2-enal
CID 131234249
(E)-6-(4-chloro-3-nitrophenyl)hex-5-ene-2,4-dione
CID 21416767
(E)-3-(2,4-dichlorophenyl)-N-[3-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]prop-2-enamide
CID 6166785
1-[2-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-7-(4-hydroxyphenyl)hept-1-ene-3,5-dione
CID 67106329

Frequently Asked Questions

What is the IUPAC name of (E)-6-(2-chloro-4-hydroxyphenyl)hex-5-ene-2,4-dione?
The IUPAC name of (E)-6-(2-chloro-4-hydroxyphenyl)hex-5-ene-2,4-dione (CID 67106842) is (E)-6-(2-chloro-4-hydroxyphenyl)hex-5-ene-2,4-dione.
What is the SMILES notation for (E)-6-(2-chloro-4-hydroxyphenyl)hex-5-ene-2,4-dione?
The canonical SMILES for (E)-6-(2-chloro-4-hydroxyphenyl)hex-5-ene-2,4-dione is CC(=O)CC(=O)/C=C/c1ccc(O)cc1Cl.
What is the InChIKey of (E)-6-(2-chloro-4-hydroxyphenyl)hex-5-ene-2,4-dione?
The InChIKey is WSPMQENUPJNFQG-DUXPYHPUSA-N. The full InChI is InChI=1S/C12H11ClO3/c1-8(14)6-10(15)4-2-9-3-5-11(16)7-12(9)13/h2-5,7,16H,6H2,1H3/b4-2+.
What are the key properties of (E)-6-(2-chloro-4-hydroxyphenyl)hex-5-ene-2,4-dione?
(E)-6-(2-chloro-4-hydroxyphenyl)hex-5-ene-2,4-dione has a molecular weight of 238.67 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(2-chloro-4-hydroxyphenyl)hex-5-ene-2,4-dione is sourced from PubChem (CID 67106842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).