1-[4-(3-chloro-1,2-dihydroxypropyl)-2-hydroxyphenyl]ethanone

C11H13ClO4 — CID 171862332

IUPAC1-[4-(3-chloro-1,2-dihydroxypropyl)-2-hydroxyphenyl]ethanone
SMILESCC(=O)c1ccc(C(O)C(O)CCl)cc1O
InChIInChI=1S/C11H13ClO4/c1-6(13)8-3-2-7(4-9(8)14)11(16)10(15)5-12/h2-4,10-11,14-16H,5H2,1H3
InChIKeyNVBFRMLMMZEMKC-UHFFFAOYSA-N
MW244.67 g/mol
LogP1.23
Rot. Bonds4

About 1-[4-(3-chloro-1,2-dihydroxypropyl)-2-hydroxyphenyl]ethanone

1-[4-(3-chloro-1,2-dihydroxypropyl)-2-hydroxyphenyl]ethanone (PubChem CID 171862332) has the molecular formula C11H13ClO4 and a molecular weight of 244.67 g/mol. Its IUPAC name is 1-[4-(3-chloro-1,2-dihydroxypropyl)-2-hydroxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-(3-chloro-1,2-dihydroxypropyl)-2-hydroxyphenyl]ethanone
PubChem CID171862332
Molecular FormulaC11H13ClO4
Molecular Weight244.67 g/mol
Exact Mass244.05
IUPAC Name1-[4-(3-chloro-1,2-dihydroxypropyl)-2-hydroxyphenyl]ethanone
SMILESCC(=O)c1ccc(C(O)C(O)CCl)cc1O
InChIInChI=1S/C11H13ClO4/c1-6(13)8-3-2-7(4-9(8)14)11(16)10(15)5-12/h2-4,10-11,14-16H,5H2,1H3
InChIKeyNVBFRMLMMZEMKC-UHFFFAOYSA-N
XLogP1.23
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.67
LogP ≤ 51.23
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-[2-amino-5-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone
CID 171862518
1-[5-(4-chloro-1,2-dihydroxybutyl)-2-hydroxyphenyl]ethanone
CID 171894084
1-(4-amino-3-hydroxyphenyl)-3-chloropropane-1,2-diol
CID 171861803
1-[5-(1,2-dihydroxy-3-sulfanylpropyl)-2-hydroxyphenyl]ethanone
CID 170820160
1-[2-methyl-4-(1,2,3-trihydroxypropyl)phenyl]ethanone
CID 170818179
N-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]acetamide
CID 171862528
5-(3-chloro-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 171862293
4-(3-acetyl-4-hydroxyphenyl)-3,4-dihydroxybutanenitrile
CID 171901250
1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2-hydroxyphenyl]ethanone
CID 171890501
methyl 4-(3-amino-1,2-dihydroxypropyl)-2-hydroxybenzoate
CID 170828633
3-chloro-1-(3-ethoxy-4-hydroxyphenyl)propane-1,2-diol
CID 171863348
1-[2-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone
CID 171874414

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-1,2-dihydroxypropyl)-2-hydroxyphenyl]ethanone?
The IUPAC name of 1-[4-(3-chloro-1,2-dihydroxypropyl)-2-hydroxyphenyl]ethanone (CID 171862332) is 1-[4-(3-chloro-1,2-dihydroxypropyl)-2-hydroxyphenyl]ethanone.
What is the SMILES notation for 1-[4-(3-chloro-1,2-dihydroxypropyl)-2-hydroxyphenyl]ethanone?
The canonical SMILES for 1-[4-(3-chloro-1,2-dihydroxypropyl)-2-hydroxyphenyl]ethanone is CC(=O)c1ccc(C(O)C(O)CCl)cc1O.
What is the InChIKey of 1-[4-(3-chloro-1,2-dihydroxypropyl)-2-hydroxyphenyl]ethanone?
The InChIKey is NVBFRMLMMZEMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO4/c1-6(13)8-3-2-7(4-9(8)14)11(16)10(15)5-12/h2-4,10-11,14-16H,5H2,1H3.
What are the key properties of 1-[4-(3-chloro-1,2-dihydroxypropyl)-2-hydroxyphenyl]ethanone?
1-[4-(3-chloro-1,2-dihydroxypropyl)-2-hydroxyphenyl]ethanone has a molecular weight of 244.67 g/mol, XLogP of 1.23, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-1,2-dihydroxypropyl)-2-hydroxyphenyl]ethanone is sourced from PubChem (CID 171862332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).