4-chloro-1-[2-(2-hydroxyethyl)phenyl]butane-1,2-diol

C12H17ClO3 — CID 171893748

IUPAC4-chloro-1-[2-(2-hydroxyethyl)phenyl]butane-1,2-diol
SMILESOCCc1ccccc1C(O)C(O)CCCl
InChIInChI=1S/C12H17ClO3/c13-7-5-11(15)12(16)10-4-2-1-3-9(10)6-8-14/h1-4,11-12,14-16H,5-8H2
InChIKeyAFGQOUMANVESQR-UHFFFAOYSA-N
MW244.72 g/mol
LogP1.24
Rot. Bonds6

About 4-chloro-1-[2-(2-hydroxyethyl)phenyl]butane-1,2-diol

4-chloro-1-[2-(2-hydroxyethyl)phenyl]butane-1,2-diol (PubChem CID 171893748) has the molecular formula C12H17ClO3 and a molecular weight of 244.72 g/mol. Its IUPAC name is 4-chloro-1-[2-(2-hydroxyethyl)phenyl]butane-1,2-diol.

Molecular Properties

Compound Name4-chloro-1-[2-(2-hydroxyethyl)phenyl]butane-1,2-diol
PubChem CID171893748
Molecular FormulaC12H17ClO3
Molecular Weight244.72 g/mol
Exact Mass244.09
IUPAC Name4-chloro-1-[2-(2-hydroxyethyl)phenyl]butane-1,2-diol
SMILESOCCc1ccccc1C(O)C(O)CCCl
InChIInChI=1S/C12H17ClO3/c13-7-5-11(15)12(16)10-4-2-1-3-9(10)6-8-14/h1-4,11-12,14-16H,5-8H2
InChIKeyAFGQOUMANVESQR-UHFFFAOYSA-N
XLogP1.24
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.72
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-hydroxyethyl)phenyl]butane-1,2,4-triol
CID 171872248
3-chloro-1-[2-(2-hydroxyethyl)phenyl]propane-1,2-diol
CID 171861982
4-chloro-1-[3-(hydroxymethyl)-2-methylphenyl]butane-1,2-diol
CID 171893749
4-chloro-1-naphthalen-1-ylbutane-1,2-diol
CID 171893987
1-[2-(2-aminoethyl)phenyl]-4-bromobutane-1,2-diol
CID 171892067
1-[2-(2-aminoethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171874150
4-chloro-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol
CID 171893685
2-(4-chloro-1,2-dihydroxybutyl)benzamide
CID 171894927
N-[3,4-dihydroxy-4-[2-(3-hydroxypropyl)phenyl]butyl]acetamide
CID 171883384
ethyl 2,3-dihydroxy-3-[2-(2-hydroxyethyl)phenyl]propanoate
CID 171866052
methyl 2-[2-(1,2,4-trihydroxybutyl)phenyl]acetate
CID 171872872
4-chloro-1-(8-chloronaphthalen-1-yl)butane-1,2-diol
CID 171894527

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[2-(2-hydroxyethyl)phenyl]butane-1,2-diol?
The IUPAC name of 4-chloro-1-[2-(2-hydroxyethyl)phenyl]butane-1,2-diol (CID 171893748) is 4-chloro-1-[2-(2-hydroxyethyl)phenyl]butane-1,2-diol.
What is the SMILES notation for 4-chloro-1-[2-(2-hydroxyethyl)phenyl]butane-1,2-diol?
The canonical SMILES for 4-chloro-1-[2-(2-hydroxyethyl)phenyl]butane-1,2-diol is OCCc1ccccc1C(O)C(O)CCCl.
What is the InChIKey of 4-chloro-1-[2-(2-hydroxyethyl)phenyl]butane-1,2-diol?
The InChIKey is AFGQOUMANVESQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO3/c13-7-5-11(15)12(16)10-4-2-1-3-9(10)6-8-14/h1-4,11-12,14-16H,5-8H2.
What are the key properties of 4-chloro-1-[2-(2-hydroxyethyl)phenyl]butane-1,2-diol?
4-chloro-1-[2-(2-hydroxyethyl)phenyl]butane-1,2-diol has a molecular weight of 244.72 g/mol, XLogP of 1.24, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[2-(2-hydroxyethyl)phenyl]butane-1,2-diol is sourced from PubChem (CID 171893748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).