1-(2-chloro-4,5-diethoxyphenyl)hexane-3,4-diol

C16H25ClO4 — CID 83943792

IUPAC1-(2-chloro-4,5-diethoxyphenyl)hexane-3,4-diol
SMILESCCOc1cc(Cl)c(CCC(O)C(O)CC)cc1OCC
InChIInChI=1S/C16H25ClO4/c1-4-13(18)14(19)8-7-11-9-15(20-5-2)16(21-6-3)10-12(11)17/h9-10,13-14,18-19H,4-8H2,1-3H3
InChIKeyWPMUIUKRGJNZKJ-UHFFFAOYSA-N
MW316.83 g/mol
LogP3.20
Rot. Bonds9

About 1-(2-chloro-4,5-diethoxyphenyl)hexane-3,4-diol

1-(2-chloro-4,5-diethoxyphenyl)hexane-3,4-diol (PubChem CID 83943792) has the molecular formula C16H25ClO4 and a molecular weight of 316.83 g/mol. Its IUPAC name is 1-(2-chloro-4,5-diethoxyphenyl)hexane-3,4-diol.

Molecular Properties

Compound Name1-(2-chloro-4,5-diethoxyphenyl)hexane-3,4-diol
PubChem CID83943792
Molecular FormulaC16H25ClO4
Molecular Weight316.83 g/mol
Exact Mass316.14
IUPAC Name1-(2-chloro-4,5-diethoxyphenyl)hexane-3,4-diol
SMILESCCOc1cc(Cl)c(CCC(O)C(O)CC)cc1OCC
InChIInChI=1S/C16H25ClO4/c1-4-13(18)14(19)8-7-11-9-15(20-5-2)16(21-6-3)10-12(11)17/h9-10,13-14,18-19H,4-8H2,1-3H3
InChIKeyWPMUIUKRGJNZKJ-UHFFFAOYSA-N
XLogP3.20
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.83
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-ethoxy-2,3-dimethylphenyl)hexane-3,4-diol
CID 83939907
1-(2,5-dichlorophenyl)hexane-3,4-diol
CID 83931430
1-(4,5-diethoxy-2-fluorophenyl)heptane-3,4-diol
CID 83923176
1-(4-ethoxy-3-propan-2-ylphenyl)hexane-3,4-diol
CID 83935305
5-(5-chloro-2,4-diethoxyphenyl)pentane-2,3-diol
CID 83943497
1-but-3-enyl-2-chloro-4,5-diethoxybenzene
CID 83943749
2-[(2-chloro-4,5-diethoxyphenyl)methylamino]butan-1-ol
CID 66532485
1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]propan-2-ol
CID 66532396
ethyl 2-[5-chloro-2-ethoxy-4-(2-hydroxyethyl)phenoxy]acetate
CID 18620089
1-(4-chloro-2,5-diethoxyphenyl)propan-1-ol
CID 82268035
2-[2-(2-chloro-4,5-diethoxyphenyl)ethoxy]-N-methylethanamine
CID 65302814
4-(5-chloro-2,4-diethoxyphenyl)butane-1,2-diol
CID 83943487

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,5-diethoxyphenyl)hexane-3,4-diol?
The IUPAC name of 1-(2-chloro-4,5-diethoxyphenyl)hexane-3,4-diol (CID 83943792) is 1-(2-chloro-4,5-diethoxyphenyl)hexane-3,4-diol.
What is the SMILES notation for 1-(2-chloro-4,5-diethoxyphenyl)hexane-3,4-diol?
The canonical SMILES for 1-(2-chloro-4,5-diethoxyphenyl)hexane-3,4-diol is CCOc1cc(Cl)c(CCC(O)C(O)CC)cc1OCC.
What is the InChIKey of 1-(2-chloro-4,5-diethoxyphenyl)hexane-3,4-diol?
The InChIKey is WPMUIUKRGJNZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClO4/c1-4-13(18)14(19)8-7-11-9-15(20-5-2)16(21-6-3)10-12(11)17/h9-10,13-14,18-19H,4-8H2,1-3H3.
What are the key properties of 1-(2-chloro-4,5-diethoxyphenyl)hexane-3,4-diol?
1-(2-chloro-4,5-diethoxyphenyl)hexane-3,4-diol has a molecular weight of 316.83 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,5-diethoxyphenyl)hexane-3,4-diol is sourced from PubChem (CID 83943792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).