4-chloro-1-(8-chloronaphthalen-1-yl)butane-1,2-diol

C14H14Cl2O2 — CID 171894527

IUPAC4-chloro-1-(8-chloronaphthalen-1-yl)butane-1,2-diol
SMILESOC(CCCl)C(O)c1cccc2cccc(Cl)c12
InChIInChI=1S/C14H14Cl2O2/c15-8-7-12(17)14(18)10-5-1-3-9-4-2-6-11(16)13(9)10/h1-6,12,14,17-18H,7-8H2
InChIKeyJVQJBGMVNCXKSR-UHFFFAOYSA-N
MW285.17 g/mol
LogP3.52
Rot. Bonds4

About 4-chloro-1-(8-chloronaphthalen-1-yl)butane-1,2-diol

4-chloro-1-(8-chloronaphthalen-1-yl)butane-1,2-diol (PubChem CID 171894527) has the molecular formula C14H14Cl2O2 and a molecular weight of 285.17 g/mol. Its IUPAC name is 4-chloro-1-(8-chloronaphthalen-1-yl)butane-1,2-diol.

Molecular Properties

Compound Name4-chloro-1-(8-chloronaphthalen-1-yl)butane-1,2-diol
PubChem CID171894527
Molecular FormulaC14H14Cl2O2
Molecular Weight285.17 g/mol
Exact Mass284.04
IUPAC Name4-chloro-1-(8-chloronaphthalen-1-yl)butane-1,2-diol
SMILESOC(CCCl)C(O)c1cccc2cccc(Cl)c12
InChIInChI=1S/C14H14Cl2O2/c15-8-7-12(17)14(18)10-5-1-3-9-4-2-6-11(16)13(9)10/h1-6,12,14,17-18H,7-8H2
InChIKeyJVQJBGMVNCXKSR-UHFFFAOYSA-N
XLogP3.52
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-naphthalen-1-ylbutane-1,2-diol
CID 171893987
4-chloro-1-[3-(hydroxymethyl)-2-methylphenyl]butane-1,2-diol
CID 171893749
(1R,2R)-1-(2-chlorophenyl)pentane-1,2-diol
CID 137375646
3-chloro-1-(3-chloro-2-hydroxyphenyl)propane-1,2-diol
CID 171863335
4-chloro-1-[2-(2-hydroxyethyl)phenyl]butane-1,2-diol
CID 171893748
4-(4-chloro-1,2-dihydroxybutyl)-2-benzofuran-1,3-dione
CID 171894548
2-(4-chloro-1,2-dihydroxybutyl)benzamide
CID 171894927
3-chloro-1-(3-chloro-2-fluorophenyl)propane-1,2-diol
CID 171861609
3-chloro-1-(3-chloro-2-methylphenyl)propane-1,2-diol
CID 171861580
(S)-(2-chlorophenyl)-naphthalen-1-ylmethanol
CID 92533915
1-(4-amino-2,5-dichlorophenyl)-4-chlorobutane-1,2-diol
CID 171893875
3-amino-1-(2,3-dichlorophenyl)propane-1,2-diol
CID 170827625

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(8-chloronaphthalen-1-yl)butane-1,2-diol?
The IUPAC name of 4-chloro-1-(8-chloronaphthalen-1-yl)butane-1,2-diol (CID 171894527) is 4-chloro-1-(8-chloronaphthalen-1-yl)butane-1,2-diol.
What is the SMILES notation for 4-chloro-1-(8-chloronaphthalen-1-yl)butane-1,2-diol?
The canonical SMILES for 4-chloro-1-(8-chloronaphthalen-1-yl)butane-1,2-diol is OC(CCCl)C(O)c1cccc2cccc(Cl)c12.
What is the InChIKey of 4-chloro-1-(8-chloronaphthalen-1-yl)butane-1,2-diol?
The InChIKey is JVQJBGMVNCXKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2O2/c15-8-7-12(17)14(18)10-5-1-3-9-4-2-6-11(16)13(9)10/h1-6,12,14,17-18H,7-8H2.
What are the key properties of 4-chloro-1-(8-chloronaphthalen-1-yl)butane-1,2-diol?
4-chloro-1-(8-chloronaphthalen-1-yl)butane-1,2-diol has a molecular weight of 285.17 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(8-chloronaphthalen-1-yl)butane-1,2-diol is sourced from PubChem (CID 171894527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).