4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexane-1,2-diol

C14H19ClO4 — CID 83922318

IUPAC4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexane-1,2-diol
SMILESCCC(CC(O)CO)c1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C14H19ClO4/c1-2-9(5-10(17)8-16)11-6-13-14(7-12(11)15)19-4-3-18-13/h6-7,9-10,16-17H,2-5,8H2,1H3
InChIKeyUVLLKWHJDOZMSZ-UHFFFAOYSA-N
MW286.75 g/mol
LogP2.35
Rot. Bonds5

About 4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexane-1,2-diol

4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexane-1,2-diol (PubChem CID 83922318) has the molecular formula C14H19ClO4 and a molecular weight of 286.75 g/mol. Its IUPAC name is 4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexane-1,2-diol.

Molecular Properties

Compound Name4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexane-1,2-diol
PubChem CID83922318
Molecular FormulaC14H19ClO4
Molecular Weight286.75 g/mol
Exact Mass286.10
IUPAC Name4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexane-1,2-diol
SMILESCCC(CC(O)CO)c1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C14H19ClO4/c1-2-9(5-10(17)8-16)11-6-13-14(7-12(11)15)19-4-3-18-13/h6-7,9-10,16-17H,2-5,8H2,1H3
InChIKeyUVLLKWHJDOZMSZ-UHFFFAOYSA-N
XLogP2.35
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.75
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexane-1,2-diol with MolForge

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Related Compounds

4-(2-chloro-4,5-dimethylphenyl)hexane-1,2-diol
CID 83931558
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-ethylbutan-1-ol
CID 61082388
1-amino-4-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)hexan-2-ol
CID 83922559
(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 82759401
5-amino-2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)heptan-4-ol
CID 83922311
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methylpentan-1-ol
CID 114875916
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-1-ol
CID 61082590
3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(dimethylamino)-2-methylpropan-1-ol
CID 83922241
1-(6-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 83988194
ethyl 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
CID 117434344
4-(3,5-dichlorophenyl)hexane-1,2-diol
CID 83924877
6-chloro-7-[(Z)-hept-4-en-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 83922297

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexane-1,2-diol?
The IUPAC name of 4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexane-1,2-diol (CID 83922318) is 4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexane-1,2-diol.
What is the SMILES notation for 4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexane-1,2-diol?
The canonical SMILES for 4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexane-1,2-diol is CCC(CC(O)CO)c1cc2c(cc1Cl)OCCO2.
What is the InChIKey of 4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexane-1,2-diol?
The InChIKey is UVLLKWHJDOZMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO4/c1-2-9(5-10(17)8-16)11-6-13-14(7-12(11)15)19-4-3-18-13/h6-7,9-10,16-17H,2-5,8H2,1H3.
What are the key properties of 4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexane-1,2-diol?
4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexane-1,2-diol has a molecular weight of 286.75 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexane-1,2-diol is sourced from PubChem (CID 83922318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).