1-[5-(4-chloro-1,2-dihydroxybutyl)-2-hydroxyphenyl]ethanone

C12H15ClO4 — CID 171894084

IUPAC1-[5-(4-chloro-1,2-dihydroxybutyl)-2-hydroxyphenyl]ethanone
SMILESCC(=O)c1cc(C(O)C(O)CCCl)ccc1O
InChIInChI=1S/C12H15ClO4/c1-7(14)9-6-8(2-3-10(9)15)12(17)11(16)4-5-13/h2-3,6,11-12,15-17H,4-5H2,1H3
InChIKeyQZDADFVBNUZAJZ-UHFFFAOYSA-N
MW258.70 g/mol
LogP1.62
Rot. Bonds5

About 1-[5-(4-chloro-1,2-dihydroxybutyl)-2-hydroxyphenyl]ethanone

1-[5-(4-chloro-1,2-dihydroxybutyl)-2-hydroxyphenyl]ethanone (PubChem CID 171894084) has the molecular formula C12H15ClO4 and a molecular weight of 258.70 g/mol. Its IUPAC name is 1-[5-(4-chloro-1,2-dihydroxybutyl)-2-hydroxyphenyl]ethanone.

Molecular Properties

Compound Name1-[5-(4-chloro-1,2-dihydroxybutyl)-2-hydroxyphenyl]ethanone
PubChem CID171894084
Molecular FormulaC12H15ClO4
Molecular Weight258.70 g/mol
Exact Mass258.07
IUPAC Name1-[5-(4-chloro-1,2-dihydroxybutyl)-2-hydroxyphenyl]ethanone
SMILESCC(=O)c1cc(C(O)C(O)CCCl)ccc1O
InChIInChI=1S/C12H15ClO4/c1-7(14)9-6-8(2-3-10(9)15)12(17)11(16)4-5-13/h2-3,6,11-12,15-17H,4-5H2,1H3
InChIKeyQZDADFVBNUZAJZ-UHFFFAOYSA-N
XLogP1.62
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2-hydroxyphenyl]ethanone
CID 171890501
1-[5-(1,2-dihydroxy-3-sulfanylpropyl)-2-hydroxyphenyl]ethanone
CID 170820160
4-(3-acetyl-4-hydroxyphenyl)-3,4-dihydroxybutanenitrile
CID 171901250
1-[2-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone
CID 171874414
1-[5-(4-bromo-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone
CID 171892331
1-[5-(4-amino-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone
CID 171881579
1-[4-(3-chloro-1,2-dihydroxypropyl)-2-hydroxyphenyl]ethanone
CID 171862332
1-(3-amino-4-hydroxyphenyl)-4-chlorobutane-1,2-diol
CID 171893590
1-[2-amino-5-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone
CID 171862518
N-[4-(3-bromo-4-hydroxyphenyl)-3,4-dihydroxybutyl]acetamide
CID 171884139
methyl 2-chloro-4-(4-chloro-1,2-dihydroxybutyl)benzoate
CID 171894353
N-[3-(4-chloro-1,2-dihydroxybutyl)phenyl]acetamide
CID 171894292

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chloro-1,2-dihydroxybutyl)-2-hydroxyphenyl]ethanone?
The IUPAC name of 1-[5-(4-chloro-1,2-dihydroxybutyl)-2-hydroxyphenyl]ethanone (CID 171894084) is 1-[5-(4-chloro-1,2-dihydroxybutyl)-2-hydroxyphenyl]ethanone.
What is the SMILES notation for 1-[5-(4-chloro-1,2-dihydroxybutyl)-2-hydroxyphenyl]ethanone?
The canonical SMILES for 1-[5-(4-chloro-1,2-dihydroxybutyl)-2-hydroxyphenyl]ethanone is CC(=O)c1cc(C(O)C(O)CCCl)ccc1O.
What is the InChIKey of 1-[5-(4-chloro-1,2-dihydroxybutyl)-2-hydroxyphenyl]ethanone?
The InChIKey is QZDADFVBNUZAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO4/c1-7(14)9-6-8(2-3-10(9)15)12(17)11(16)4-5-13/h2-3,6,11-12,15-17H,4-5H2,1H3.
What are the key properties of 1-[5-(4-chloro-1,2-dihydroxybutyl)-2-hydroxyphenyl]ethanone?
1-[5-(4-chloro-1,2-dihydroxybutyl)-2-hydroxyphenyl]ethanone has a molecular weight of 258.70 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chloro-1,2-dihydroxybutyl)-2-hydroxyphenyl]ethanone is sourced from PubChem (CID 171894084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).