1-(2,4-dichlorophenyl)-2,4,4-trihydroxybutan-1-one

C10H10Cl2O4 — CID 141279955

IUPAC1-(2,4-dichlorophenyl)-2,4,4-trihydroxybutan-1-one
SMILESO=C(c1ccc(Cl)cc1Cl)C(O)CC(O)O
InChIInChI=1S/C10H10Cl2O4/c11-5-1-2-6(7(12)3-5)10(16)8(13)4-9(14)15/h1-3,8-9,13-15H,4H2
InChIKeyPGYWWBGNEQTFBZ-UHFFFAOYSA-N
MW265.09 g/mol
LogP1.24
Rot. Bonds4

About 1-(2,4-dichlorophenyl)-2,4,4-trihydroxybutan-1-one

1-(2,4-dichlorophenyl)-2,4,4-trihydroxybutan-1-one (PubChem CID 141279955) has the molecular formula C10H10Cl2O4 and a molecular weight of 265.09 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-2,4,4-trihydroxybutan-1-one.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-2,4,4-trihydroxybutan-1-one
PubChem CID141279955
Molecular FormulaC10H10Cl2O4
Molecular Weight265.09 g/mol
Exact Mass264.00
IUPAC Name1-(2,4-dichlorophenyl)-2,4,4-trihydroxybutan-1-one
SMILESO=C(c1ccc(Cl)cc1Cl)C(O)CC(O)O
InChIInChI=1S/C10H10Cl2O4/c11-5-1-2-6(7(12)3-5)10(16)8(13)4-9(14)15/h1-3,8-9,13-15H,4H2
InChIKeyPGYWWBGNEQTFBZ-UHFFFAOYSA-N
XLogP1.24
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.09
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dichlorophenyl)-2-hydroxy-3-methylbutan-1-one
CID 130517010
2,3-dibromo-1-(2,4-dichlorophenyl)propan-1-one
CID 130136731
3-(2,4-dichlorophenyl)-2-methyl-3-oxopropanoic acid
CID 116918261
2,4-ditert-butyl-1,5-bis(2,4-dichlorophenyl)pentane-1,3,5-trione
CID 139770202
1-(2,5-dichlorophenyl)-2-hydroxybutan-1-one
CID 103452878
1-(2,4-dichlorophenyl)-2-(hydroxymethyl)butan-1-one
CID 116923109
1-(2,4-dichlorophenyl)-2-(3-methylbutylamino)propan-1-one
CID 82100517
1-(2,4-dichlorophenyl)-2-ethylsulfinylpropan-1-one
CID 64639669
ethyl 2-[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]sulfanylacetate
CID 43801775
2-chloro-1-(2,4-dichlorophenyl)-2-phenylethanone
CID 81236882
1-(2,4-dichlorophenyl)(214C)ethanone
CID 10750217
ethyl (2S)-2-cyano-3-(2,4-dichlorophenyl)-3-oxopropanoate
CID 99079667

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-2,4,4-trihydroxybutan-1-one?
The IUPAC name of 1-(2,4-dichlorophenyl)-2,4,4-trihydroxybutan-1-one (CID 141279955) is 1-(2,4-dichlorophenyl)-2,4,4-trihydroxybutan-1-one.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-2,4,4-trihydroxybutan-1-one?
The canonical SMILES for 1-(2,4-dichlorophenyl)-2,4,4-trihydroxybutan-1-one is O=C(c1ccc(Cl)cc1Cl)C(O)CC(O)O.
What is the InChIKey of 1-(2,4-dichlorophenyl)-2,4,4-trihydroxybutan-1-one?
The InChIKey is PGYWWBGNEQTFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2O4/c11-5-1-2-6(7(12)3-5)10(16)8(13)4-9(14)15/h1-3,8-9,13-15H,4H2.
What are the key properties of 1-(2,4-dichlorophenyl)-2,4,4-trihydroxybutan-1-one?
1-(2,4-dichlorophenyl)-2,4,4-trihydroxybutan-1-one has a molecular weight of 265.09 g/mol, XLogP of 1.24, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-2,4,4-trihydroxybutan-1-one is sourced from PubChem (CID 141279955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).