(E)-3-[(2,6-dichlorophenyl)methyl]-4-hydroxypent-3-en-2-one

C12H12Cl2O2 — CID 7075005

IUPAC(E)-3-[(2,6-dichlorophenyl)methyl]-4-hydroxypent-3-en-2-one
SMILESCC(=O)/C(Cc1c(Cl)cccc1Cl)=C(\C)O
InChIInChI=1S/C12H12Cl2O2/c1-7(15)9(8(2)16)6-10-11(13)4-3-5-12(10)14/h3-5,15H,6H2,1-2H3/b9-7+
InChIKeyWEZDHNMWRSTZBK-VQHVLOKHSA-N
MW259.13 g/mol
LogP3.96
Rot. Bonds3

About (E)-3-[(2,6-dichlorophenyl)methyl]-4-hydroxypent-3-en-2-one

(E)-3-[(2,6-dichlorophenyl)methyl]-4-hydroxypent-3-en-2-one (PubChem CID 7075005) has the molecular formula C12H12Cl2O2 and a molecular weight of 259.13 g/mol. Its IUPAC name is (E)-3-[(2,6-dichlorophenyl)methyl]-4-hydroxypent-3-en-2-one.

Molecular Properties

Compound Name(E)-3-[(2,6-dichlorophenyl)methyl]-4-hydroxypent-3-en-2-one
PubChem CID7075005
Molecular FormulaC12H12Cl2O2
Molecular Weight259.13 g/mol
Exact Mass258.02
IUPAC Name(E)-3-[(2,6-dichlorophenyl)methyl]-4-hydroxypent-3-en-2-one
SMILESCC(=O)/C(Cc1c(Cl)cccc1Cl)=C(\C)O
InChIInChI=1S/C12H12Cl2O2/c1-7(15)9(8(2)16)6-10-11(13)4-3-5-12(10)14/h3-5,15H,6H2,1-2H3/b9-7+
InChIKeyWEZDHNMWRSTZBK-VQHVLOKHSA-N
XLogP3.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.13
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-dichlorophenyl)-4-methylpent-4-en-2-one
CID 79179750
N-(2-acetylphenyl)-2-(2,6-dichlorophenyl)acetamide
CID 4800695
sodium 2-(2,6-dichlorophenyl)acetate
CID 153409108
N-[4-[(2,6-dichlorophenyl)methoxy]phenyl]acetamide
CID 7640056
2-(2,6-dichlorophenyl)-N-(2,6-diethylphenyl)acetamide
CID 7700454
N-(3-chloro-2-ethylphenyl)acetamide
CID 67890650
1-(2,6-dichlorophenyl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79046022
1-(2-chlorophenyl)-3-(2,6-dichlorophenyl)propan-2-one
CID 63409565
3-[[2-(2,6-dichlorophenyl)acetyl]amino]butanoic acid
CID 43092444
2-(2,6-dichlorophenyl)-N-[1-(hydroxymethyl)cyclopropyl]acetamide
CID 115764608
2-(2,6-dichlorophenyl)-1-(2-methylcyclopropyl)ethanone
CID 65420161
2-[(2,6-dichlorophenyl)methylsulfinyl]propanoic acid
CID 60982347

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2,6-dichlorophenyl)methyl]-4-hydroxypent-3-en-2-one?
The IUPAC name of (E)-3-[(2,6-dichlorophenyl)methyl]-4-hydroxypent-3-en-2-one (CID 7075005) is (E)-3-[(2,6-dichlorophenyl)methyl]-4-hydroxypent-3-en-2-one.
What is the SMILES notation for (E)-3-[(2,6-dichlorophenyl)methyl]-4-hydroxypent-3-en-2-one?
The canonical SMILES for (E)-3-[(2,6-dichlorophenyl)methyl]-4-hydroxypent-3-en-2-one is CC(=O)/C(Cc1c(Cl)cccc1Cl)=C(\C)O.
What is the InChIKey of (E)-3-[(2,6-dichlorophenyl)methyl]-4-hydroxypent-3-en-2-one?
The InChIKey is WEZDHNMWRSTZBK-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H12Cl2O2/c1-7(15)9(8(2)16)6-10-11(13)4-3-5-12(10)14/h3-5,15H,6H2,1-2H3/b9-7+.
What are the key properties of (E)-3-[(2,6-dichlorophenyl)methyl]-4-hydroxypent-3-en-2-one?
(E)-3-[(2,6-dichlorophenyl)methyl]-4-hydroxypent-3-en-2-one has a molecular weight of 259.13 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2,6-dichlorophenyl)methyl]-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 7075005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).